----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:26:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.868002205000000 2.868002205000000 5.769476450000000 b 2.868002205000000 -2.868002205000000 5.769476450000000 c 2.868002205000000 2.868002205000000 -5.769476450000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 *3 Se 0.75085095555835 0.75085095555835 0.00000000000000 78.960 4 Se 0.24914904444165 0.24914904444165 0.00000000000000 78.960 5 Se 0.99914904444165 0.49914904444165 0.50000000000000 78.960 6 Se 0.50085095555835 0.00085095555835 0.50000000000000 78.960 *7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.736004410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.736004410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.538952900000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 3 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 *5 Se 0.50000000000000 0.50000000000000 0.25085095555835 78.960 > 3 6 Se 0.00000000000000 0.00000000000000 0.24914904444165 78.960 > 4 7 Se 0.00000000000000 0.50000000000000 0.49914904444165 78.960 > 5 8 Se 0.00000000000000 0.50000000000000 0.00085095555835 78.960 > 6 9 Se 0.00000000000000 0.00000000000000 0.75085095555835 78.960 > 3 10 Se 0.50000000000000 0.50000000000000 0.74914904444165 78.960 > 4 11 Se 0.50000000000000 0.00000000000000 0.99914904444165 78.960 > 5 12 Se 0.50000000000000 0.00000000000000 0.50085095555835 78.960 > 6 *13 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 14 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 8 15 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 7 16 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.208013229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.208013229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.538952900000000 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 2 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 2 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 2 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 2 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 2 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 2 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 2 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 2 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 2 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 2 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 2 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 2 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 2 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 2 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 2 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 2 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 2 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 2 *37 Se 0.16666666666667 0.16666666666667 0.25085095555835 78.960 > 3 38 Se 0.50000000000000 0.16666666666667 0.25085095555835 78.960 > 3 39 Se 0.83333333333333 0.16666666666667 0.25085095555835 78.960 > 3 40 Se 0.16666666666667 0.50000000000000 0.25085095555835 78.960 > 3 41 Se 0.50000000000000 0.50000000000000 0.25085095555835 78.960 > 3 42 Se 0.83333333333333 0.50000000000000 0.25085095555835 78.960 > 3 43 Se 0.16666666666667 0.83333333333333 0.25085095555835 78.960 > 3 44 Se 0.50000000000000 0.83333333333333 0.25085095555835 78.960 > 3 45 Se 0.83333333333333 0.83333333333333 0.25085095555835 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.24914904444165 78.960 > 4 47 Se 0.33333333333333 0.00000000000000 0.24914904444165 78.960 > 4 48 Se 0.66666666666667 0.00000000000000 0.24914904444165 78.960 > 4 49 Se 0.00000000000000 0.33333333333333 0.24914904444165 78.960 > 4 50 Se 0.33333333333333 0.33333333333333 0.24914904444165 78.960 > 4 51 Se 0.66666666666667 0.33333333333333 0.24914904444165 78.960 > 4 52 Se 0.00000000000000 0.66666666666667 0.24914904444165 78.960 > 4 53 Se 0.33333333333333 0.66666666666667 0.24914904444165 78.960 > 4 54 Se 0.66666666666667 0.66666666666667 0.24914904444165 78.960 > 4 55 Se 0.00000000000000 0.16666666666667 0.49914904444165 78.960 > 5 56 Se 0.33333333333333 0.16666666666667 0.49914904444165 78.960 > 5 57 Se 0.66666666666667 0.16666666666667 0.49914904444165 78.960 > 5 58 Se 0.00000000000000 0.50000000000000 0.49914904444165 78.960 > 5 59 Se 0.33333333333333 0.50000000000000 0.49914904444165 78.960 > 5 60 Se 0.66666666666667 0.50000000000000 0.49914904444165 78.960 > 5 61 Se 0.00000000000000 0.83333333333333 0.49914904444165 78.960 > 5 62 Se 0.33333333333333 0.83333333333333 0.49914904444165 78.960 > 5 63 Se 0.66666666666667 0.83333333333333 0.49914904444165 78.960 > 5 64 Se 0.00000000000000 0.16666666666667 0.00085095555835 78.960 > 6 65 Se 0.33333333333333 0.16666666666667 0.00085095555835 78.960 > 6 66 Se 0.66666666666667 0.16666666666667 0.00085095555835 78.960 > 6 67 Se 0.00000000000000 0.50000000000000 0.00085095555835 78.960 > 6 68 Se 0.33333333333333 0.50000000000000 0.00085095555835 78.960 > 6 69 Se 0.66666666666667 0.50000000000000 0.00085095555835 78.960 > 6 70 Se 0.00000000000000 0.83333333333333 0.00085095555835 78.960 > 6 71 Se 0.33333333333333 0.83333333333333 0.00085095555835 78.960 > 6 72 Se 0.66666666666667 0.83333333333333 0.00085095555835 78.960 > 6 73 Se 0.00000000000000 0.00000000000000 0.75085095555835 78.960 > 3 74 Se 0.33333333333333 0.00000000000000 0.75085095555835 78.960 > 3 75 Se 0.66666666666667 0.00000000000000 0.75085095555835 78.960 > 3 76 Se 0.00000000000000 0.33333333333333 0.75085095555835 78.960 > 3 77 Se 0.33333333333333 0.33333333333333 0.75085095555835 78.960 > 3 78 Se 0.66666666666667 0.33333333333333 0.75085095555835 78.960 > 3 79 Se 0.00000000000000 0.66666666666667 0.75085095555835 78.960 > 3 80 Se 0.33333333333333 0.66666666666667 0.75085095555835 78.960 > 3 81 Se 0.66666666666667 0.66666666666667 0.75085095555835 78.960 > 3 82 Se 0.16666666666667 0.16666666666667 0.74914904444165 78.960 > 4 83 Se 0.50000000000000 0.16666666666667 0.74914904444165 78.960 > 4 84 Se 0.83333333333333 0.16666666666667 0.74914904444165 78.960 > 4 85 Se 0.16666666666667 0.50000000000000 0.74914904444165 78.960 > 4 86 Se 0.50000000000000 0.50000000000000 0.74914904444165 78.960 > 4 87 Se 0.83333333333333 0.50000000000000 0.74914904444165 78.960 > 4 88 Se 0.16666666666667 0.83333333333333 0.74914904444165 78.960 > 4 89 Se 0.50000000000000 0.83333333333333 0.74914904444165 78.960 > 4 90 Se 0.83333333333333 0.83333333333333 0.74914904444165 78.960 > 4 91 Se 0.16666666666667 0.00000000000000 0.99914904444165 78.960 > 5 92 Se 0.50000000000000 0.00000000000000 0.99914904444165 78.960 > 5 93 Se 0.83333333333333 0.00000000000000 0.99914904444165 78.960 > 5 94 Se 0.16666666666667 0.33333333333333 0.99914904444165 78.960 > 5 95 Se 0.50000000000000 0.33333333333333 0.99914904444165 78.960 > 5 96 Se 0.83333333333333 0.33333333333333 0.99914904444165 78.960 > 5 97 Se 0.16666666666667 0.66666666666667 0.99914904444165 78.960 > 5 98 Se 0.50000000000000 0.66666666666667 0.99914904444165 78.960 > 5 99 Se 0.83333333333333 0.66666666666667 0.99914904444165 78.960 > 5 100 Se 0.16666666666667 0.00000000000000 0.50085095555835 78.960 > 6 101 Se 0.50000000000000 0.00000000000000 0.50085095555835 78.960 > 6 102 Se 0.83333333333333 0.00000000000000 0.50085095555835 78.960 > 6 103 Se 0.16666666666667 0.33333333333333 0.50085095555835 78.960 > 6 104 Se 0.50000000000000 0.33333333333333 0.50085095555835 78.960 > 6 105 Se 0.83333333333333 0.33333333333333 0.50085095555835 78.960 > 6 106 Se 0.16666666666667 0.66666666666667 0.50085095555835 78.960 > 6 107 Se 0.50000000000000 0.66666666666667 0.50085095555835 78.960 > 6 108 Se 0.83333333333333 0.66666666666667 0.50085095555835 78.960 > 6 *109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 7 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 7 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 7 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 7 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 7 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 7 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 7 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 7 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 7 118 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 8 119 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 8 120 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 8 121 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 8 122 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 8 123 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 8 124 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 8 125 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 8 126 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 8 127 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 7 128 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 7 129 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 7 130 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 7 131 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 7 132 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 7 133 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 7 134 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 7 135 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 7 136 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 8 137 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 8 138 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 8 139 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 8 140 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 8 141 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 8 142 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 8 143 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 8 144 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9529735 0.0000000 0.0000000 0.0000000 7.9529735 0.0000000 0.0000000 0.0000000 7.2748282 -------------------------- Born effective charges -------------------------- 1 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 2 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 3 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 4 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 5 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 6 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 7 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 8 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.350 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.357 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:26:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.868002205000000 2.868002205000000 5.769476450000000 b 2.868002205000000 -2.868002205000000 5.769476450000000 c 2.868002205000000 2.868002205000000 -5.769476450000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Se 0.75085095555835 0.75085095555835 0.00000000000000 78.960 4 Se 0.24914904444165 0.24914904444165 0.00000000000000 78.960 5 Se 0.99914904444165 0.49914904444165 0.50000000000000 78.960 6 Se 0.50085095555835 0.00085095555835 0.50000000000000 78.960 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.208013229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.208013229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.538952900000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Se 0.16666666666667 0.16666666666667 0.25085095555835 78.960 > 37 38 Se 0.50000000000000 0.16666666666667 0.25085095555835 78.960 > 37 39 Se 0.83333333333333 0.16666666666667 0.25085095555835 78.960 > 37 40 Se 0.16666666666667 0.50000000000000 0.25085095555835 78.960 > 37 41 Se 0.50000000000000 0.50000000000000 0.25085095555835 78.960 > 37 42 Se 0.83333333333333 0.50000000000000 0.25085095555835 78.960 > 37 43 Se 0.16666666666667 0.83333333333333 0.25085095555835 78.960 > 37 44 Se 0.50000000000000 0.83333333333333 0.25085095555835 78.960 > 37 45 Se 0.83333333333333 0.83333333333333 0.25085095555835 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.24914904444165 78.960 > 46 47 Se 0.33333333333333 0.00000000000000 0.24914904444165 78.960 > 46 48 Se 0.66666666666667 0.00000000000000 0.24914904444165 78.960 > 46 49 Se 0.00000000000000 0.33333333333333 0.24914904444165 78.960 > 46 50 Se 0.33333333333333 0.33333333333333 0.24914904444165 78.960 > 46 51 Se 0.66666666666667 0.33333333333333 0.24914904444165 78.960 > 46 52 Se 0.00000000000000 0.66666666666667 0.24914904444165 78.960 > 46 53 Se 0.33333333333333 0.66666666666667 0.24914904444165 78.960 > 46 54 Se 0.66666666666667 0.66666666666667 0.24914904444165 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.49914904444165 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.49914904444165 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.49914904444165 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.49914904444165 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.49914904444165 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.49914904444165 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.49914904444165 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.49914904444165 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.49914904444165 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.00085095555835 78.960 > 64 65 Se 0.33333333333333 0.16666666666667 0.00085095555835 78.960 > 64 66 Se 0.66666666666667 0.16666666666667 0.00085095555835 78.960 > 64 67 Se 0.00000000000000 0.50000000000000 0.00085095555835 78.960 > 64 68 Se 0.33333333333333 0.50000000000000 0.00085095555835 78.960 > 64 69 Se 0.66666666666667 0.50000000000000 0.00085095555835 78.960 > 64 70 Se 0.00000000000000 0.83333333333333 0.00085095555835 78.960 > 64 71 Se 0.33333333333333 0.83333333333333 0.00085095555835 78.960 > 64 72 Se 0.66666666666667 0.83333333333333 0.00085095555835 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.75085095555835 78.960 > 37 74 Se 0.33333333333333 0.00000000000000 0.75085095555835 78.960 > 37 75 Se 0.66666666666667 0.00000000000000 0.75085095555835 78.960 > 37 76 Se 0.00000000000000 0.33333333333333 0.75085095555835 78.960 > 37 77 Se 0.33333333333333 0.33333333333333 0.75085095555835 78.960 > 37 78 Se 0.66666666666667 0.33333333333333 0.75085095555835 78.960 > 37 79 Se 0.00000000000000 0.66666666666667 0.75085095555835 78.960 > 37 80 Se 0.33333333333333 0.66666666666667 0.75085095555835 78.960 > 37 81 Se 0.66666666666667 0.66666666666667 0.75085095555835 78.960 > 37 82 Se 0.16666666666667 0.16666666666667 0.74914904444165 78.960 > 46 83 Se 0.50000000000000 0.16666666666667 0.74914904444165 78.960 > 46 84 Se 0.83333333333333 0.16666666666667 0.74914904444165 78.960 > 46 85 Se 0.16666666666667 0.50000000000000 0.74914904444165 78.960 > 46 86 Se 0.50000000000000 0.50000000000000 0.74914904444165 78.960 > 46 87 Se 0.83333333333333 0.50000000000000 0.74914904444165 78.960 > 46 88 Se 0.16666666666667 0.83333333333333 0.74914904444165 78.960 > 46 89 Se 0.50000000000000 0.83333333333333 0.74914904444165 78.960 > 46 90 Se 0.83333333333333 0.83333333333333 0.74914904444165 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.99914904444165 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.99914904444165 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.99914904444165 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.99914904444165 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.99914904444165 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.99914904444165 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.99914904444165 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.99914904444165 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.99914904444165 78.960 > 55 100 Se 0.16666666666667 0.00000000000000 0.50085095555835 78.960 > 64 101 Se 0.50000000000000 0.00000000000000 0.50085095555835 78.960 > 64 102 Se 0.83333333333333 0.00000000000000 0.50085095555835 78.960 > 64 103 Se 0.16666666666667 0.33333333333333 0.50085095555835 78.960 > 64 104 Se 0.50000000000000 0.33333333333333 0.50085095555835 78.960 > 64 105 Se 0.83333333333333 0.33333333333333 0.50085095555835 78.960 > 64 106 Se 0.16666666666667 0.66666666666667 0.50085095555835 78.960 > 64 107 Se 0.50000000000000 0.66666666666667 0.50085095555835 78.960 > 64 108 Se 0.83333333333333 0.66666666666667 0.50085095555835 78.960 > 64 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 118 119 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 118 120 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 118 121 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 118 122 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 118 123 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 118 124 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 118 125 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 118 126 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 118 127 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 109 128 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 109 129 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 109 130 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 109 131 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 109 132 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 109 133 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 109 134 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 109 135 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 109 136 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 118 137 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 118 138 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 118 139 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 118 140 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 118 141 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 118 142 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 118 143 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 118 144 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9529735 0.0000000 0.0000000 0.0000000 7.9529735 0.0000000 0.0000000 0.0000000 7.2748282 -------------------------- Born effective charges -------------------------- 1 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 2 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 3 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 4 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 5 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 6 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 7 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 8 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:26:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:26:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.868002205000000 2.868002205000000 5.769476450000000 b 2.868002205000000 -2.868002205000000 5.769476450000000 c 2.868002205000000 2.868002205000000 -5.769476450000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 3 Se 0.75085095555835 0.75085095555835 0.00000000000000 78.960 4 Se 0.24914904444165 0.24914904444165 0.00000000000000 78.960 5 Se 0.99914904444165 0.49914904444165 0.50000000000000 78.960 6 Se 0.50085095555835 0.00085095555835 0.50000000000000 78.960 7 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 8 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.208013229999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.208013229999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.538952900000000 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.00000000000000 0.25000000000000 6.941 > 10 11 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 10 12 Li 0.83333333333333 0.00000000000000 0.25000000000000 6.941 > 10 13 Li 0.16666666666667 0.33333333333333 0.25000000000000 6.941 > 10 14 Li 0.50000000000000 0.33333333333333 0.25000000000000 6.941 > 10 15 Li 0.83333333333333 0.33333333333333 0.25000000000000 6.941 > 10 16 Li 0.16666666666667 0.66666666666667 0.25000000000000 6.941 > 10 17 Li 0.50000000000000 0.66666666666667 0.25000000000000 6.941 > 10 18 Li 0.83333333333333 0.66666666666667 0.25000000000000 6.941 > 10 19 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 20 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 1 21 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 1 22 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 1 23 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 1 24 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 1 25 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 1 26 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 1 27 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 1 28 Li 0.00000000000000 0.16666666666667 0.75000000000000 6.941 > 10 29 Li 0.33333333333333 0.16666666666667 0.75000000000000 6.941 > 10 30 Li 0.66666666666667 0.16666666666667 0.75000000000000 6.941 > 10 31 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 10 32 Li 0.33333333333333 0.50000000000000 0.75000000000000 6.941 > 10 33 Li 0.66666666666667 0.50000000000000 0.75000000000000 6.941 > 10 34 Li 0.00000000000000 0.83333333333333 0.75000000000000 6.941 > 10 35 Li 0.33333333333333 0.83333333333333 0.75000000000000 6.941 > 10 36 Li 0.66666666666667 0.83333333333333 0.75000000000000 6.941 > 10 37 Se 0.16666666666667 0.16666666666667 0.25085095555835 78.960 > 37 38 Se 0.50000000000000 0.16666666666667 0.25085095555835 78.960 > 37 39 Se 0.83333333333333 0.16666666666667 0.25085095555835 78.960 > 37 40 Se 0.16666666666667 0.50000000000000 0.25085095555835 78.960 > 37 41 Se 0.50000000000000 0.50000000000000 0.25085095555835 78.960 > 37 42 Se 0.83333333333333 0.50000000000000 0.25085095555835 78.960 > 37 43 Se 0.16666666666667 0.83333333333333 0.25085095555835 78.960 > 37 44 Se 0.50000000000000 0.83333333333333 0.25085095555835 78.960 > 37 45 Se 0.83333333333333 0.83333333333333 0.25085095555835 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.24914904444165 78.960 > 46 47 Se 0.33333333333333 0.00000000000000 0.24914904444165 78.960 > 46 48 Se 0.66666666666667 0.00000000000000 0.24914904444165 78.960 > 46 49 Se 0.00000000000000 0.33333333333333 0.24914904444165 78.960 > 46 50 Se 0.33333333333333 0.33333333333333 0.24914904444165 78.960 > 46 51 Se 0.66666666666667 0.33333333333333 0.24914904444165 78.960 > 46 52 Se 0.00000000000000 0.66666666666667 0.24914904444165 78.960 > 46 53 Se 0.33333333333333 0.66666666666667 0.24914904444165 78.960 > 46 54 Se 0.66666666666667 0.66666666666667 0.24914904444165 78.960 > 46 55 Se 0.00000000000000 0.16666666666667 0.49914904444165 78.960 > 55 56 Se 0.33333333333333 0.16666666666667 0.49914904444165 78.960 > 55 57 Se 0.66666666666667 0.16666666666667 0.49914904444165 78.960 > 55 58 Se 0.00000000000000 0.50000000000000 0.49914904444165 78.960 > 55 59 Se 0.33333333333333 0.50000000000000 0.49914904444165 78.960 > 55 60 Se 0.66666666666667 0.50000000000000 0.49914904444165 78.960 > 55 61 Se 0.00000000000000 0.83333333333333 0.49914904444165 78.960 > 55 62 Se 0.33333333333333 0.83333333333333 0.49914904444165 78.960 > 55 63 Se 0.66666666666667 0.83333333333333 0.49914904444165 78.960 > 55 64 Se 0.00000000000000 0.16666666666667 0.00085095555835 78.960 > 64 65 Se 0.33333333333333 0.16666666666667 0.00085095555835 78.960 > 64 66 Se 0.66666666666667 0.16666666666667 0.00085095555835 78.960 > 64 67 Se 0.00000000000000 0.50000000000000 0.00085095555835 78.960 > 64 68 Se 0.33333333333333 0.50000000000000 0.00085095555835 78.960 > 64 69 Se 0.66666666666667 0.50000000000000 0.00085095555835 78.960 > 64 70 Se 0.00000000000000 0.83333333333333 0.00085095555835 78.960 > 64 71 Se 0.33333333333333 0.83333333333333 0.00085095555835 78.960 > 64 72 Se 0.66666666666667 0.83333333333333 0.00085095555835 78.960 > 64 73 Se 0.00000000000000 0.00000000000000 0.75085095555835 78.960 > 37 74 Se 0.33333333333333 0.00000000000000 0.75085095555835 78.960 > 37 75 Se 0.66666666666667 0.00000000000000 0.75085095555835 78.960 > 37 76 Se 0.00000000000000 0.33333333333333 0.75085095555835 78.960 > 37 77 Se 0.33333333333333 0.33333333333333 0.75085095555835 78.960 > 37 78 Se 0.66666666666667 0.33333333333333 0.75085095555835 78.960 > 37 79 Se 0.00000000000000 0.66666666666667 0.75085095555835 78.960 > 37 80 Se 0.33333333333333 0.66666666666667 0.75085095555835 78.960 > 37 81 Se 0.66666666666667 0.66666666666667 0.75085095555835 78.960 > 37 82 Se 0.16666666666667 0.16666666666667 0.74914904444165 78.960 > 46 83 Se 0.50000000000000 0.16666666666667 0.74914904444165 78.960 > 46 84 Se 0.83333333333333 0.16666666666667 0.74914904444165 78.960 > 46 85 Se 0.16666666666667 0.50000000000000 0.74914904444165 78.960 > 46 86 Se 0.50000000000000 0.50000000000000 0.74914904444165 78.960 > 46 87 Se 0.83333333333333 0.50000000000000 0.74914904444165 78.960 > 46 88 Se 0.16666666666667 0.83333333333333 0.74914904444165 78.960 > 46 89 Se 0.50000000000000 0.83333333333333 0.74914904444165 78.960 > 46 90 Se 0.83333333333333 0.83333333333333 0.74914904444165 78.960 > 46 91 Se 0.16666666666667 0.00000000000000 0.99914904444165 78.960 > 55 92 Se 0.50000000000000 0.00000000000000 0.99914904444165 78.960 > 55 93 Se 0.83333333333333 0.00000000000000 0.99914904444165 78.960 > 55 94 Se 0.16666666666667 0.33333333333333 0.99914904444165 78.960 > 55 95 Se 0.50000000000000 0.33333333333333 0.99914904444165 78.960 > 55 96 Se 0.83333333333333 0.33333333333333 0.99914904444165 78.960 > 55 97 Se 0.16666666666667 0.66666666666667 0.99914904444165 78.960 > 55 98 Se 0.50000000000000 0.66666666666667 0.99914904444165 78.960 > 55 99 Se 0.83333333333333 0.66666666666667 0.99914904444165 78.960 > 55 100 Se 0.16666666666667 0.00000000000000 0.50085095555835 78.960 > 64 101 Se 0.50000000000000 0.00000000000000 0.50085095555835 78.960 > 64 102 Se 0.83333333333333 0.00000000000000 0.50085095555835 78.960 > 64 103 Se 0.16666666666667 0.33333333333333 0.50085095555835 78.960 > 64 104 Se 0.50000000000000 0.33333333333333 0.50085095555835 78.960 > 64 105 Se 0.83333333333333 0.33333333333333 0.50085095555835 78.960 > 64 106 Se 0.16666666666667 0.66666666666667 0.50085095555835 78.960 > 64 107 Se 0.50000000000000 0.66666666666667 0.50085095555835 78.960 > 64 108 Se 0.83333333333333 0.66666666666667 0.50085095555835 78.960 > 64 109 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 109 110 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 109 111 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 109 112 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 109 113 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 109 114 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 109 115 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 109 116 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 109 117 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 109 118 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 118 119 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 118 120 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 118 121 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 118 122 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 118 123 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 118 124 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 118 125 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 118 126 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 118 127 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 109 128 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 109 129 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 109 130 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 109 131 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 109 132 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 109 133 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 109 134 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 109 135 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 109 136 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 118 137 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 118 138 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 118 139 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 118 140 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 118 141 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 118 142 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 118 143 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 118 144 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9529735 0.0000000 0.0000000 0.0000000 7.9529735 0.0000000 0.0000000 0.0000000 7.2748282 -------------------------- Born effective charges -------------------------- 1 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 2 Li 1.2350761 0.0000000 0.0000000 0.0000000 1.2350761 0.0000000 0.0000000 0.0000000 1.3809869 3 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 4 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 5 Se -4.1165163 0.0000000 0.0000000 0.0000000 -1.7950378 0.0000000 0.0000000 0.0000000 -2.5800202 6 Se -1.7950378 0.0000000 0.0000000 0.0000000 -4.1165163 0.0000000 0.0000000 0.0000000 -2.5800202 7 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 8 Sm 4.6764779 0.0000000 0.0000000 0.0000000 4.6764779 0.0000000 0.0000000 0.0000000 3.7790536 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.72, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 -0.000 -0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 -0.000 0.000) 0.000 2.903 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 0.000 -0.000) 0.000 4.191 ( 0.000 -0.000 -0.000) 0.000 4.196 ( 0.000 -0.000 0.000) 0.000 4.297 ( 0.000 0.000 -0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 -0.000 0.000) 0.000 4.465 ( 0.000 0.000 -0.000) 0.000 4.531 ( 0.000 -0.000 0.000) 0.000 4.531 ( 0.000 -0.000 -0.000) 0.000 5.159 ( 0.000 -0.000 0.000) 0.000 5.193 ( 0.000 0.000 -0.000) 0.000 5.193 ( 0.000 0.000 -0.000) 0.000 5.291 ( 0.000 -0.000 0.000) 0.000 5.291 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 13.256 13.256 0.000) 18.746 0.792 ( 19.333 19.333 0.000) 27.340 1.149 ( 27.934 27.934 0.000) 39.505 1.882 ( 4.012 4.012 0.000) 5.674 1.940 ( 2.549 2.549 0.000) 3.605 2.058 ( 9.565 9.565 0.000) 13.527 2.103 ( 7.522 7.522 0.000) 10.637 2.244 ( 12.129 12.129 0.000) 17.152 2.391 ( 4.964 4.964 0.000) 7.020 2.858 ( -2.000 -2.000 0.000) 2.828 3.991 ( 0.954 0.954 0.000) 1.349 4.147 ( -1.780 -1.780 0.000) 2.517 4.174 ( -3.511 -3.511 0.000) 4.966 4.187 ( 0.383 0.383 0.000) 0.541 4.227 ( -3.037 -3.037 0.000) 4.294 4.410 ( 2.732 2.732 0.000) 3.863 4.638 ( 7.496 7.496 0.000) 10.600 4.702 ( 8.362 8.362 0.000) 11.826 5.042 ( 17.019 17.019 0.000) 24.068 5.122 ( -0.720 -0.720 0.000) 1.018 5.271 ( -0.945 -0.945 0.000) 1.337 5.334 ( 7.077 7.077 0.000) 10.009 5.445 ( 7.051 7.051 0.000) 9.972 7.689 ( -3.916 -3.916 0.000) 5.538 ======================= Grid point 2 (3/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 11.981 11.981 0.000) 16.944 1.422 ( 11.554 11.554 0.000) 16.339 1.960 ( -1.410 -1.410 0.000) 1.994 2.037 ( 3.884 3.884 0.000) 5.492 2.095 ( 19.947 19.947 0.000) 28.209 2.447 ( 9.442 9.442 0.000) 13.353 2.509 ( 11.821 11.821 0.000) 16.717 2.661 ( 8.804 8.804 0.000) 12.450 2.779 ( 13.748 13.748 0.000) 19.442 2.796 ( -0.287 -0.287 0.000) 0.406 4.058 ( 3.164 3.164 0.000) 4.475 4.069 ( -1.794 -1.794 0.000) 2.537 4.100 ( -0.532 -0.532 0.000) 0.753 4.229 ( 2.099 2.099 0.000) 2.968 4.234 ( 1.803 1.803 0.000) 2.550 4.498 ( 1.372 1.372 0.000) 1.940 4.960 ( 8.922 8.922 0.000) 12.617 5.138 ( 13.667 13.667 0.000) 19.328 5.142 ( 1.863 1.863 0.000) 2.635 5.189 ( -2.699 -2.699 0.000) 3.816 5.748 ( 7.519 7.519 0.000) 10.633 5.785 ( 16.092 16.092 0.000) 22.758 5.813 ( 21.362 21.362 0.000) 30.211 7.522 ( -4.352 -4.352 0.000) 6.155 ======================= Grid point 3 (4/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 9.103 9.103 0.000) 12.873 1.617 ( 0.040 0.040 0.000) 0.057 1.848 ( -3.702 -3.702 0.000) 5.236 2.141 ( -0.033 -0.033 0.000) 0.046 2.637 ( 8.451 8.451 0.000) 11.951 2.741 ( 5.460 5.460 0.000) 7.722 2.921 ( 6.866 6.866 0.000) 9.710 2.941 ( 9.752 9.752 0.000) 13.792 3.058 ( 10.640 10.640 0.000) 15.047 3.228 ( 8.877 8.877 0.000) 12.555 4.039 ( 0.169 0.169 0.000) 0.239 4.096 ( 0.111 0.111 0.000) 0.158 4.232 ( 4.795 4.795 0.000) 6.781 4.302 ( 1.506 1.506 0.000) 2.130 4.335 ( 3.381 3.381 0.000) 4.782 4.518 ( 0.012 0.012 0.000) 0.017 5.068 ( -3.044 -3.044 0.000) 4.305 5.219 ( 0.987 0.987 0.000) 1.396 5.320 ( 9.506 9.506 0.000) 13.443 5.715 ( 14.847 14.847 0.000) 20.997 5.971 ( 4.230 4.230 0.000) 5.982 6.488 ( 18.262 18.262 0.000) 25.826 6.608 ( 18.146 18.146 0.000) 25.662 7.327 ( -6.487 -6.487 0.000) 9.174 ======================= Grid point 4 (5/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -0.457 -0.457 0.000) 0.647 1.613 ( -0.912 -0.912 0.000) 1.289 1.827 ( 4.802 4.802 0.000) 6.791 2.034 ( -4.697 -4.697 0.000) 6.643 2.838 ( 2.667 2.667 0.000) 3.772 2.867 ( 1.147 1.147 0.000) 1.622 3.185 ( 4.745 4.745 0.000) 6.711 3.211 ( 3.536 3.536 0.000) 5.000 3.381 ( 5.288 5.288 0.000) 7.478 3.444 ( 2.078 2.078 0.000) 2.939 4.065 ( 0.880 0.880 0.000) 1.244 4.092 ( -0.431 -0.431 0.000) 0.609 4.338 ( 0.965 0.965 0.000) 1.364 4.342 ( 0.525 0.525 0.000) 0.743 4.487 ( 2.851 2.851 0.000) 4.032 4.521 ( 0.154 0.154 0.000) 0.218 5.022 ( 1.686 1.686 0.000) 2.385 5.162 ( -3.740 -3.740 0.000) 5.290 5.670 ( 8.074 8.074 0.000) 11.418 5.900 ( -3.159 -3.159 0.000) 4.468 6.411 ( 15.850 15.850 0.000) 22.415 6.970 ( -12.173 -12.173 0.000) 17.215 7.046 ( 8.911 8.911 0.000) 12.602 7.103 ( 6.206 6.206 0.000) 8.777 ======================= Grid point 9 (6/75) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 -13.093 -5.765) 14.306 0.938 ( 0.000 -12.205 -15.352) 19.612 1.736 ( -0.000 -29.826 -6.334) 30.491 1.881 ( -0.000 -7.438 4.255) 8.568 1.981 ( -0.000 -6.325 5.272) 8.235 2.059 ( 0.000 -4.385 -1.783) 4.734 2.203 ( -0.000 -10.204 -0.569) 10.220 2.372 ( -0.000 -13.979 7.264) 15.754 2.624 ( -0.000 -22.801 -1.840) 22.875 2.849 ( -0.000 -8.239 9.766) 12.777 3.974 ( -0.000 1.130 2.416) 2.667 4.072 ( -0.000 1.663 2.371) 2.896 4.191 ( 0.000 0.443 -0.337) 0.556 4.327 ( 0.000 0.789 -3.222) 3.317 4.386 ( 0.000 -7.097 -6.537) 9.648 4.409 ( 0.000 -2.796 -0.994) 2.967 4.587 ( -0.000 -2.755 0.796) 2.868 4.792 ( 0.000 -3.650 -6.827) 7.742 5.116 ( -0.000 1.394 2.755) 3.087 5.226 ( -0.000 -14.647 4.684) 15.378 5.300 ( -0.000 -11.894 6.711) 13.657 5.303 ( 0.000 1.036 -1.900) 2.164 5.627 ( -0.000 -17.906 -2.562) 18.088 7.448 ( -0.000 3.988 9.185) 10.014 ======================= Grid point 10 (7/75) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 8.412 -8.412 -17.760) 21.377 0.875 ( 17.776 -17.776 -7.020) 26.101 1.239 ( 24.594 -24.594 -8.467) 35.797 1.797 ( 5.220 -5.220 5.934) 9.472 1.891 ( 4.522 -4.522 4.828) 8.012 2.072 ( 7.826 -7.826 3.494) 11.606 2.125 ( 8.109 -8.109 -4.032) 12.156 2.218 ( 11.704 -11.704 1.935) 16.665 2.249 ( 10.194 -10.194 3.572) 14.852 2.778 ( -0.864 0.864 7.107) 7.211 3.998 ( -4.954 4.954 1.669) 7.202 4.098 ( -1.572 1.572 2.681) 3.483 4.171 ( -3.714 3.714 0.773) 5.310 4.272 ( -0.906 0.906 -4.631) 4.805 4.306 ( -2.854 2.854 -4.424) 5.988 4.433 ( 2.776 -2.776 -2.630) 4.725 4.729 ( 9.145 -9.145 -2.781) 13.228 4.772 ( 1.564 -1.564 -8.713) 8.990 4.975 ( 16.559 -16.559 5.566) 24.071 5.101 ( 0.716 -0.716 2.403) 2.608 5.248 ( 6.112 -6.112 6.572) 10.858 5.264 ( -1.072 1.072 0.284) 1.543 5.478 ( 7.656 -7.656 -2.609) 11.137 7.476 ( 4.443 -4.443 15.788) 16.992 ======================= Grid point 12 (8/75) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 11.592 5.083 -7.984) 14.965 1.299 ( 8.654 24.066 -3.574) 25.823 1.948 ( 4.633 -3.125 2.836) 6.267 2.018 ( 1.912 -5.047 2.535) 5.963 2.255 ( 2.861 15.499 -1.750) 15.858 2.282 ( 10.679 6.648 -3.321) 13.010 2.455 ( 6.129 6.750 1.766) 9.287 2.569 ( 3.373 4.883 0.701) 5.976 3.019 ( 16.156 1.168 1.403) 16.259 3.094 ( 19.016 -4.672 7.097) 20.828 3.971 ( 1.290 -0.968 2.653) 3.104 4.052 ( 0.277 -1.812 3.310) 3.783 4.158 ( -0.170 0.167 -3.192) 3.201 4.308 ( 4.333 -3.933 2.046) 6.199 4.377 ( 4.344 -4.269 -4.005) 7.290 4.517 ( 2.015 2.321 -2.045) 3.692 4.973 ( 6.011 9.014 -3.456) 11.372 5.038 ( 8.123 18.988 -2.907) 20.856 5.123 ( 1.743 6.062 -0.223) 6.311 5.236 ( -0.493 -3.926 -0.683) 4.016 5.505 ( 3.705 11.099 3.732) 12.282 5.652 ( 8.520 14.469 5.074) 17.541 6.084 ( 20.839 5.988 -0.526) 21.689 7.344 ( -8.643 2.919 1.967) 9.333 ======================= Grid point 13 (9/75) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 7.985 5.975 -3.757) 10.657 1.734 ( 4.814 -2.522 -2.034) 5.803 1.885 ( -2.132 -6.535 2.183) 7.212 2.012 ( -1.837 10.906 2.202) 11.277 2.477 ( -1.188 11.654 -2.045) 11.891 2.644 ( 1.295 16.910 -1.033) 16.991 2.715 ( 2.484 11.632 -0.399) 11.901 2.757 ( 1.255 9.013 -1.248) 9.186 3.253 ( 3.807 1.806 1.907) 4.625 3.320 ( 10.114 -2.372 4.869) 11.473 3.977 ( 0.654 -0.399 3.462) 3.545 4.020 ( -0.925 0.182 1.266) 1.578 4.222 ( 0.540 4.516 -0.986) 4.654 4.345 ( 3.246 -0.117 1.762) 3.695 4.399 ( 1.572 -0.326 -1.543) 2.227 4.561 ( 1.260 -0.432 -3.013) 3.294 5.118 ( 0.320 -3.671 0.219) 3.692 5.156 ( -1.677 1.956 0.697) 2.670 5.295 ( 4.480 11.213 -3.642) 12.612 5.669 ( 7.704 12.667 0.238) 14.828 5.774 ( -3.727 22.121 -7.200) 23.560 6.178 ( 1.569 26.066 4.942) 26.577 6.598 ( 13.082 10.751 4.730) 17.581 7.244 ( -6.006 1.858 -1.507) 6.465 ======================= Grid point 14 (10/75) ======================= q-point: (-0.24 -0.01 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 0.391 -4.578 0.064) 4.596 1.690 ( 2.563 -2.453 -2.089) 4.117 1.799 ( 0.967 3.301 3.382) 4.824 2.035 ( -2.218 -2.230 -1.271) 3.392 2.768 ( -1.953 11.788 -3.617) 12.484 2.824 ( -3.089 5.401 -3.343) 7.063 2.920 ( -1.650 16.298 1.133) 16.420 3.088 ( 0.322 14.765 0.133) 14.769 3.220 ( -11.104 3.420 2.802) 11.952 3.356 ( -4.365 0.177 2.616) 5.092 3.983 ( -1.030 1.285 4.403) 4.701 4.018 ( -0.364 0.532 1.803) 1.915 4.302 ( -1.592 3.939 -0.706) 4.307 4.393 ( -0.715 1.296 -1.017) 1.796 4.444 ( 0.922 2.847 1.543) 3.367 4.559 ( 0.281 -1.179 -2.673) 2.935 5.065 ( 1.682 -2.324 0.580) 2.926 5.134 ( -1.691 -0.881 -0.120) 1.911 5.572 ( -1.075 12.746 -2.338) 13.003 5.760 ( -9.595 6.778 -3.034) 12.133 6.250 ( -0.420 22.661 -6.852) 23.678 6.506 ( -17.381 18.122 -1.863) 25.179 6.873 ( -1.596 6.481 12.530) 14.197 7.253 ( 4.325 0.309 -2.945) 5.241 ======================= Grid point 18 (11/75) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 -2.682 -1.078) 2.890 1.486 ( 0.000 -2.614 -3.832) 4.639 2.009 ( -0.000 -0.828 2.012) 2.175 2.029 ( -0.000 -2.020 0.395) 2.058 2.231 ( -0.000 -2.054 0.399) 2.092 2.409 ( 0.000 -3.524 -1.278) 3.748 2.478 ( -0.000 -2.343 -0.300) 2.362 2.502 ( -0.000 -1.485 2.147) 2.610 3.198 ( -0.000 -8.315 3.292) 8.943 3.279 ( 0.000 -4.361 -2.870) 5.221 3.991 ( -0.000 -1.214 0.608) 1.358 4.041 ( 0.000 -0.282 -0.602) 0.665 4.257 ( -0.000 -4.520 3.824) 5.921 4.364 ( 0.000 2.587 -4.081) 4.832 4.555 ( 0.000 -1.817 -0.978) 2.064 4.633 ( -0.000 -0.314 0.749) 0.812 4.860 ( -0.000 -5.625 0.337) 5.635 5.035 ( -0.000 -0.011 0.988) 0.988 5.198 ( 0.000 -8.874 -8.700) 12.427 5.290 ( 0.000 0.714 -0.529) 0.888 5.296 ( -0.000 -0.491 9.738) 9.750 5.487 ( -0.000 0.220 1.483) 1.499 6.348 ( 0.000 -7.130 -2.687) 7.620 7.144 ( -0.000 2.870 1.701) 3.336 ======================= Grid point 19 (12/75) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 21.391 -7.052 -4.250) 22.920 1.437 ( 7.289 -5.368 -9.014) 12.774 1.869 ( -3.777 -4.457 3.773) 6.955 1.966 ( -4.696 -3.327 1.906) 6.062 2.261 ( 13.788 -3.588 1.360) 14.312 2.367 ( 4.114 -8.348 -2.825) 9.726 2.421 ( 7.597 -6.643 1.300) 10.175 2.527 ( 7.214 -6.561 2.559) 10.082 2.905 ( -0.565 -19.011 5.779) 19.878 3.080 ( -0.569 -16.033 -4.241) 16.595 3.921 ( -2.407 -2.382 1.181) 3.586 4.023 ( -0.995 -0.525 0.367) 1.183 4.153 ( -0.353 -2.413 2.285) 3.342 4.337 ( -3.530 -0.536 -3.728) 5.162 4.417 ( -4.979 -3.534 -0.274) 6.112 4.574 ( 2.710 -1.674 -2.173) 3.856 4.986 ( 11.487 -4.752 1.341) 12.503 5.101 ( 4.996 -2.020 0.127) 5.390 5.159 ( 15.850 -10.963 -3.429) 19.574 5.252 ( -4.313 0.471 -0.791) 4.410 5.358 ( 15.297 -8.705 8.930) 19.736 5.534 ( 11.385 -8.568 4.892) 15.066 6.169 ( 6.060 -16.325 -8.030) 19.175 7.259 ( 4.511 2.869 6.081) 8.096 ======================= Grid point 20 (13/75) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 6.269 -6.269 -11.353) 14.405 1.570 ( 7.502 -7.502 -5.535) 11.966 1.871 ( 0.428 -0.428 3.073) 3.132 1.901 ( 6.970 -6.970 3.995) 10.636 2.193 ( 17.487 -17.487 -1.230) 24.762 2.425 ( 11.025 -11.025 1.956) 15.714 2.521 ( 9.379 -9.379 1.763) 13.381 2.579 ( 6.617 -6.617 3.535) 10.004 2.704 ( 11.873 -11.873 -4.664) 17.427 2.715 ( 8.161 -8.161 3.651) 12.106 3.868 ( 0.083 -0.083 1.263) 1.268 4.007 ( -0.423 0.423 1.410) 1.532 4.132 ( 1.703 -1.703 -0.747) 2.522 4.317 ( 0.969 -0.969 -0.198) 1.385 4.323 ( -0.004 0.004 -2.841) 2.841 4.580 ( 0.920 -0.920 -2.079) 2.453 5.068 ( 8.482 -8.482 -1.362) 12.072 5.121 ( 2.033 -2.033 0.981) 3.038 5.179 ( -1.923 1.923 0.388) 2.747 5.231 ( 11.023 -11.023 0.305) 15.592 5.484 ( 16.365 -16.365 7.855) 24.440 5.550 ( 19.574 -19.574 8.594) 28.985 6.037 ( 12.119 -12.119 -12.931) 21.470 7.348 ( 3.131 -3.131 8.823) 9.872 ======================= Grid point 23 (14/75) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -3.109 24.887 1.238) 25.111 1.513 ( -2.048 4.247 3.619) 5.943 1.938 ( -2.458 -5.818 -2.201) 6.689 1.994 ( 0.111 -7.574 -0.169) 7.576 2.304 ( -1.073 13.733 -0.345) 13.780 2.432 ( -1.017 -1.158 -0.526) 1.628 2.539 ( -3.478 9.312 0.648) 9.961 2.614 ( -2.303 7.592 -1.024) 7.999 3.197 ( -8.786 -0.071 -3.213) 9.355 3.277 ( -4.445 -0.119 2.917) 5.319 3.959 ( -1.102 -2.664 -0.442) 2.917 4.036 ( -0.520 -0.988 0.271) 1.149 4.205 ( -2.345 -1.893 -1.942) 3.585 4.340 ( 0.374 -1.566 2.326) 2.829 4.467 ( -1.406 -6.444 -0.130) 6.597 4.601 ( -0.903 1.897 0.861) 2.270 5.035 ( -0.863 6.069 -0.767) 6.178 5.169 ( -3.232 9.487 0.669) 10.045 5.235 ( 0.858 -4.468 0.485) 4.575 5.367 ( -8.806 17.917 -0.280) 19.966 5.468 ( -1.770 16.475 -0.008) 16.569 5.613 ( -0.561 14.504 -4.161) 15.099 6.412 ( -7.337 6.048 2.813) 9.916 7.184 ( 3.330 3.653 -1.451) 5.151 ======================= Grid point 24 (15/75) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -5.893 5.955 8.301) 11.794 1.681 ( -5.331 0.108 2.840) 6.041 1.869 ( 0.746 -4.174 -2.270) 4.809 1.963 ( -0.997 12.774 -2.794) 13.114 2.454 ( -5.393 12.952 -1.607) 14.121 2.603 ( -7.459 9.506 0.014) 12.083 2.649 ( -2.921 18.575 -1.532) 18.866 2.683 ( -6.058 9.006 0.482) 10.865 2.909 ( -17.511 1.894 -4.027) 18.067 3.076 ( -16.222 0.367 2.905) 16.484 3.890 ( -1.783 -0.468 -0.776) 2.000 4.004 ( -0.115 -0.634 -0.511) 0.823 4.184 ( -3.253 3.149 -0.655) 4.575 4.316 ( -0.490 1.739 2.189) 2.839 4.376 ( -2.971 -0.568 0.710) 3.107 4.594 ( -0.766 -0.115 1.537) 1.721 5.113 ( 0.833 1.848 -0.844) 2.196 5.165 ( 0.355 -2.806 -0.042) 2.828 5.240 ( -7.915 9.715 1.976) 12.686 5.448 ( -11.239 12.577 -2.438) 17.042 5.793 ( -14.541 24.430 -4.594) 28.798 5.865 ( -10.584 22.494 -7.747) 26.039 6.304 ( -15.018 7.070 10.219) 19.492 7.348 ( 3.130 3.534 -3.894) 6.120 ======================= Grid point 27 (16/75) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 9.856 3.248) 10.378 1.178 ( -0.000 12.162 9.190) 15.243 2.001 ( 0.000 4.702 -3.084) 5.623 2.072 ( 0.000 2.936 -4.414) 5.302 2.148 ( -0.000 4.304 2.128) 4.801 2.150 ( -0.000 13.504 5.078) 14.427 2.383 ( 0.000 7.703 -0.389) 7.713 2.522 ( 0.000 2.337 -1.972) 3.058 3.006 ( 0.000 16.218 -0.354) 16.222 3.152 ( 0.000 18.674 -10.464) 21.406 3.982 ( 0.000 1.006 -0.901) 1.351 4.074 ( 0.000 1.671 -5.270) 5.529 4.173 ( -0.000 -1.300 6.163) 6.299 4.346 ( 0.000 1.981 -1.321) 2.381 4.470 ( 0.000 3.371 1.030) 3.525 4.595 ( -0.000 13.401 5.873) 14.631 4.638 ( 0.000 2.172 -1.052) 2.413 4.879 ( -0.000 5.273 5.941) 7.943 5.084 ( 0.000 -1.855 -1.617) 2.461 5.285 ( -0.000 -0.692 1.174) 1.363 5.398 ( 0.000 4.689 -4.321) 6.376 5.505 ( 0.000 7.216 -4.368) 8.435 6.021 ( 0.000 20.381 0.984) 20.405 7.310 ( -0.000 -8.844 -2.559) 9.207 ======================= Grid point 28 (17/75) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 7.237 8.864 3.351) 11.924 1.434 ( 21.226 5.121 2.246) 21.950 2.006 ( -7.196 1.480 -2.577) 7.786 2.015 ( -6.367 -2.257 -2.214) 7.109 2.286 ( 14.735 0.595 1.459) 14.819 2.384 ( 2.526 0.605 3.930) 4.711 2.537 ( 6.991 2.691 -0.981) 7.555 2.614 ( 6.637 0.988 1.262) 6.828 3.224 ( 1.197 4.126 -0.694) 4.352 3.385 ( -3.631 9.117 -9.427) 13.608 3.992 ( -0.807 0.772 -0.611) 1.273 4.048 ( -3.345 -1.084 0.088) 3.517 4.164 ( 1.307 0.700 0.512) 1.569 4.379 ( -1.164 2.742 -3.207) 4.377 4.448 ( -7.755 2.180 2.192) 8.348 4.556 ( 1.125 1.891 2.431) 3.279 5.054 ( 6.939 0.666 -0.452) 6.986 5.107 ( 7.446 2.818 4.054) 8.934 5.208 ( 4.556 1.336 2.974) 5.602 5.265 ( 15.660 4.197 3.364) 16.558 5.518 ( 7.566 -0.453 -1.647) 7.756 5.723 ( 18.184 -2.264 -4.324) 18.828 6.421 ( 7.057 12.637 -2.565) 14.700 7.187 ( 3.029 -6.304 0.729) 7.032 ======================= Grid point 29 (18/75) ======================= q-point: ( 0.29 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 4.891 4.350 0.066) 6.546 1.780 ( -7.209 -0.876 0.445) 7.276 1.848 ( -5.646 -0.922 -1.507) 5.916 1.964 ( 13.528 -2.679 -1.093) 13.834 2.435 ( 13.122 -2.727 3.708) 13.906 2.645 ( 16.183 -1.477 1.536) 16.322 2.716 ( 8.681 -2.890 0.827) 9.186 2.752 ( 13.047 -1.186 0.456) 13.109 3.182 ( 1.208 -11.059 -0.742) 11.150 3.376 ( -2.082 -4.528 -5.131) 7.153 3.964 ( 0.364 -2.058 -3.018) 3.671 4.008 ( 0.190 -0.319 0.301) 0.478 4.220 ( 4.003 -0.540 -1.175) 4.207 4.371 ( -0.460 -0.578 -0.810) 1.096 4.419 ( 0.200 0.578 -0.806) 1.012 4.578 ( -0.715 0.286 3.266) 3.356 5.116 ( 2.340 -1.826 -0.386) 2.993 5.141 ( -4.478 1.597 0.047) 4.755 5.331 ( 11.503 -1.131 2.828) 11.899 5.570 ( 13.280 -10.951 3.503) 17.566 5.816 ( 20.541 0.644 5.086) 21.171 6.047 ( 27.054 -14.057 -0.276) 30.489 6.715 ( 9.448 -0.684 -10.315) 14.005 7.206 ( 4.141 1.197 4.147) 5.982 ======================= Grid point 30 (19/75) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -1.816 1.816 -0.891) 2.718 1.733 ( -0.644 0.644 1.095) 1.425 1.786 ( 0.995 -0.995 -5.475) 5.653 2.017 ( 0.392 -0.392 3.385) 3.430 2.687 ( 8.651 -8.651 3.415) 12.702 2.714 ( 7.526 -7.526 4.616) 11.602 2.851 ( 10.827 -10.827 -2.581) 15.527 2.918 ( 10.368 -10.368 1.277) 14.719 3.069 ( 8.215 -8.215 -4.113) 12.324 3.174 ( 8.472 -8.472 -0.618) 11.996 3.950 ( 1.991 -1.991 -3.912) 4.820 4.009 ( 0.710 -0.710 -0.807) 1.288 4.262 ( 2.499 -2.499 -1.708) 3.925 4.369 ( 1.583 -1.583 0.609) 2.320 4.428 ( 2.011 -2.011 -2.032) 3.495 4.564 ( -0.529 0.529 3.176) 3.262 5.094 ( -1.948 1.948 -0.979) 2.924 5.130 ( -0.336 0.336 1.085) 1.185 5.465 ( 10.001 -10.001 0.111) 14.144 5.560 ( 10.008 -10.008 5.606) 15.224 6.090 ( 18.925 -18.925 4.204) 27.092 6.118 ( 17.956 -17.956 6.344) 26.173 6.785 ( 7.182 -7.182 -16.263) 19.174 7.291 ( 1.232 -1.232 6.038) 6.284 ======================= Grid point 34 (20/75) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -11.603 6.584 12.848) 18.521 1.114 ( -10.211 24.771 5.519) 27.356 1.771 ( -18.986 6.972 1.888) 20.314 1.943 ( -8.045 0.863 -3.797) 8.938 1.989 ( -10.739 2.471 -0.685) 11.041 2.194 ( -4.150 14.763 0.880) 15.361 2.297 ( -9.420 8.492 0.010) 12.682 2.432 ( -11.514 6.345 -5.667) 14.316 2.637 ( -22.988 1.487 0.602) 23.044 2.807 ( -6.198 -3.239 -6.825) 9.772 3.950 ( -0.070 -1.755 -3.602) 4.008 4.062 ( 1.546 -0.790 -2.216) 2.815 4.149 ( -1.028 -2.996 -0.523) 3.211 4.261 ( 0.358 -2.672 3.737) 4.608 4.304 ( -2.857 -1.995 3.486) 4.929 4.477 ( -2.100 3.460 2.179) 4.597 4.857 ( -5.724 6.767 4.433) 9.910 4.873 ( -7.630 18.204 2.967) 19.961 5.115 ( -0.287 0.619 -1.075) 1.274 5.242 ( -0.569 -2.857 -0.096) 2.915 5.345 ( -13.362 12.290 -5.876) 19.081 5.429 ( -12.957 10.643 -6.476) 17.975 5.696 ( -16.249 6.082 3.480) 17.695 7.477 ( 4.161 1.987 -7.481) 8.787 ======================= Grid point 36 (21/75) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 18.056 0.000) 18.056 0.369 ( 0.000 19.092 0.000) 19.092 0.918 ( 0.000 44.663 0.000) 44.663 1.840 ( 0.000 5.156 0.000) 5.156 1.903 ( 0.000 5.383 0.000) 5.383 1.925 ( 0.000 6.070 0.000) 6.070 2.035 ( 0.000 5.652 0.000) 5.652 2.150 ( 0.000 17.888 0.000) 17.888 2.352 ( 0.000 5.909 0.000) 5.909 2.906 ( 0.000 0.801 0.000) 0.801 3.983 ( 0.000 1.546 0.000) 1.546 4.169 ( -0.000 -2.277 -0.000) 2.277 4.185 ( -0.000 -2.107 -0.000) 2.107 4.237 ( -0.000 -1.392 -0.000) 1.392 4.310 ( -0.000 -3.779 -0.000) 3.779 4.356 ( 0.000 1.484 0.000) 1.484 4.549 ( 0.000 1.825 0.000) 1.825 4.551 ( 0.000 8.098 0.000) 8.098 4.880 ( 0.000 22.550 0.000) 22.550 5.182 ( -0.000 -1.101 -0.000) 1.101 5.214 ( 0.000 5.785 0.000) 5.785 5.287 ( -0.000 -0.426 -0.000) 0.426 5.368 ( 0.000 7.700 0.000) 7.700 7.717 ( -0.000 -5.920 -0.000) 5.920 ======================= Grid point 37 (22/75) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 7.904 15.945 0.000) 17.796 1.053 ( 26.350 11.422 -0.000) 28.719 1.741 ( 9.667 24.174 0.000) 26.035 1.999 ( -2.613 3.181 0.000) 4.116 2.002 ( 2.755 9.493 0.000) 9.885 2.167 ( 15.775 4.172 -0.000) 16.318 2.302 ( 8.244 10.479 0.000) 13.333 2.521 ( 4.083 6.167 0.000) 7.396 2.627 ( 3.814 23.370 0.000) 23.679 2.894 ( -7.092 8.077 0.000) 10.749 4.032 ( 0.601 2.755 0.000) 2.820 4.105 ( -1.583 -3.134 -0.000) 3.511 4.109 ( -1.477 -1.120 0.000) 1.853 4.223 ( -1.135 2.613 0.000) 2.849 4.242 ( -3.686 3.900 0.000) 5.366 4.457 ( 3.107 2.295 -0.000) 3.863 4.784 ( 8.410 7.092 -0.000) 11.001 4.844 ( 16.939 7.513 -0.000) 18.531 5.127 ( -0.731 0.413 0.000) 0.840 5.241 ( -2.432 -0.711 0.000) 2.534 5.411 ( 13.476 13.491 0.000) 19.069 5.508 ( 11.605 10.858 -0.000) 15.893 5.662 ( 5.107 17.968 0.000) 18.679 7.561 ( -0.086 -8.945 -0.000) 8.946 ======================= Grid point 38 (23/75) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 8.677 12.060 0.000) 14.857 1.591 ( 5.642 7.169 0.000) 9.123 1.938 ( -5.437 -1.067 0.000) 5.541 2.058 ( 9.118 0.005 -0.000) 9.118 2.404 ( 11.857 8.365 -0.000) 14.511 2.581 ( 14.056 4.619 -0.000) 14.795 2.664 ( 13.939 5.527 -0.000) 14.995 2.691 ( 9.587 -0.588 -0.000) 9.605 3.058 ( -5.049 20.288 0.000) 20.907 3.096 ( 4.549 15.061 0.000) 15.733 4.040 ( -0.358 -1.179 -0.000) 1.232 4.071 ( 2.421 -1.914 -0.000) 3.086 4.158 ( 1.732 5.969 0.000) 6.215 4.277 ( 0.891 2.426 0.000) 2.584 4.300 ( 0.084 4.589 0.000) 4.589 4.516 ( 0.343 0.571 0.000) 0.666 5.120 ( 10.657 7.453 -0.000) 13.005 5.141 ( -4.048 -2.016 0.000) 4.522 5.176 ( 3.039 1.163 -0.000) 3.254 5.401 ( 17.421 13.553 -0.000) 22.072 5.794 ( 13.676 -0.874 -0.000) 13.703 6.086 ( 21.734 13.371 -0.000) 25.517 6.285 ( 13.554 23.327 0.000) 26.979 7.390 ( -0.200 -8.863 -0.000) 8.866 ======================= Grid point 39 (24/75) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 4.862 6.362 0.000) 8.007 1.628 ( -4.118 1.142 0.000) 4.274 1.803 ( -3.160 -0.520 0.000) 3.202 2.102 ( -1.700 -3.510 -0.000) 3.900 2.730 ( 9.885 1.922 -0.000) 10.070 2.807 ( 5.014 1.215 -0.000) 5.159 2.944 ( 16.875 -0.365 -0.000) 16.879 3.050 ( 14.018 2.983 -0.000) 14.332 3.333 ( -0.611 10.722 0.000) 10.739 3.355 ( 5.074 1.873 -0.000) 5.409 4.042 ( 1.257 0.080 -0.000) 1.260 4.082 ( 1.640 -1.387 -0.000) 2.148 4.304 ( 2.696 2.321 -0.000) 3.557 4.330 ( 0.665 1.211 0.000) 1.382 4.414 ( 3.431 3.856 0.000) 5.161 4.520 ( -0.123 0.239 0.000) 0.268 5.038 ( -3.060 0.246 0.000) 3.070 5.201 ( -0.007 -2.706 -0.000) 2.706 5.474 ( 11.504 6.012 -0.000) 12.981 5.873 ( 6.068 -2.455 -0.000) 6.546 6.062 ( 19.343 8.594 -0.000) 21.166 6.707 ( 21.712 0.808 -0.000) 21.727 6.917 ( 12.277 12.556 0.000) 17.560 7.182 ( -5.799 -5.384 0.000) 7.913 ======================= Grid point 40 (25/75) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -2.284 1.028 0.000) 2.505 1.605 ( -1.028 2.284 0.000) 2.505 1.932 ( -4.965 -5.129 0.000) 7.138 1.932 ( 5.129 4.965 0.000) 7.138 2.849 ( 1.430 -3.046 -0.000) 3.365 2.849 ( 3.046 -1.430 -0.000) 3.365 3.195 ( 2.115 -6.872 -0.000) 7.190 3.195 ( 6.872 -2.115 -0.000) 7.190 3.411 ( 3.617 -3.868 0.000) 5.295 3.411 ( 3.868 -3.617 0.000) 5.295 4.072 ( 0.245 -1.499 -0.000) 1.519 4.072 ( 1.499 -0.245 -0.000) 1.519 4.347 ( 0.038 -0.056 0.000) 0.067 4.347 ( 0.056 -0.038 0.000) 0.067 4.514 ( -0.188 -1.236 0.000) 1.250 4.514 ( 1.236 0.188 0.000) 1.250 5.085 ( -3.638 -3.073 0.000) 4.763 5.085 ( 3.073 3.638 0.000) 4.763 5.766 ( -1.358 -9.987 -0.000) 10.079 5.766 ( 9.987 1.358 -0.000) 10.079 6.616 ( -3.183 -21.450 -0.000) 21.685 6.616 ( 21.450 3.183 -0.000) 21.685 7.159 ( -0.582 0.582 0.000) 0.823 7.159 ( -0.582 0.582 0.000) 0.823 ======================= Grid point 46 (26/75) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 -12.518 -10.269) 16.192 0.719 ( 0.000 -11.389 -20.189) 23.180 1.042 ( -0.000 -37.396 -12.307) 39.369 1.737 ( -0.000 -6.491 5.554) 8.543 1.829 ( -0.000 -10.000 9.098) 13.519 1.990 ( 0.000 -2.567 -1.458) 2.952 2.024 ( -0.000 -7.357 -1.719) 7.555 2.074 ( -0.000 -13.126 4.802) 13.976 2.192 ( -0.000 -19.822 0.078) 19.822 2.793 ( -0.000 -0.002 8.504) 8.504 4.067 ( 0.000 8.364 2.319) 8.680 4.122 ( -0.000 2.778 2.687) 3.865 4.232 ( 0.000 4.573 0.675) 4.623 4.309 ( 0.000 -0.576 -5.445) 5.476 4.367 ( 0.000 -1.511 -0.937) 1.778 4.377 ( 0.000 2.103 -5.883) 6.247 4.541 ( -0.000 -1.766 0.652) 1.882 4.789 ( 0.000 2.911 -11.633) 11.991 4.844 ( -0.000 -15.262 1.241) 15.312 5.129 ( -0.000 -5.668 7.598) 9.479 5.137 ( -0.000 0.769 3.307) 3.396 5.321 ( 0.000 0.694 -2.271) 2.375 5.374 ( -0.000 -8.484 -0.911) 8.532 7.388 ( -0.000 -13.194 20.040) 23.993 ======================= Grid point 49 (27/75) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.943 7.604 -7.004) 14.344 1.619 ( 6.747 4.260 -2.399) 8.332 1.916 ( -1.146 -4.859 1.832) 5.318 2.027 ( 0.337 9.902 2.632) 10.252 2.433 ( 7.935 11.847 -2.229) 14.432 2.597 ( 3.667 13.081 -1.399) 13.657 2.644 ( 4.647 14.912 1.228) 15.668 2.706 ( 3.081 10.277 -0.243) 10.732 3.004 ( 18.850 -2.238 4.256) 19.454 3.067 ( 15.680 2.530 1.689) 15.973 3.956 ( 1.309 -0.216 4.736) 4.918 4.035 ( -0.672 0.045 2.589) 2.675 4.188 ( 3.206 2.897 -1.471) 4.564 4.279 ( 2.288 1.552 -0.306) 2.782 4.349 ( 3.341 -0.335 -2.491) 4.181 4.539 ( 0.880 0.279 -2.375) 2.548 5.132 ( -1.481 -1.451 0.759) 2.207 5.158 ( 3.751 5.805 -1.632) 7.101 5.182 ( 4.342 4.731 -1.721) 6.648 5.440 ( 13.270 16.026 -2.425) 20.948 5.819 ( 1.306 18.571 -1.671) 18.692 6.019 ( 12.769 21.779 5.764) 25.896 6.239 ( 22.797 10.261 2.583) 25.133 7.390 ( -7.272 0.882 0.446) 7.339 ======================= Grid point 50 (28/75) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 5.163 4.081 -3.351) 7.385 1.636 ( 0.977 -4.402 -0.629) 4.553 1.786 ( -0.903 -2.419 1.489) 2.980 2.089 ( -2.720 -1.526 1.043) 3.289 2.769 ( 2.049 10.137 -3.396) 10.885 2.838 ( 1.436 5.884 -2.767) 6.659 2.936 ( -0.053 16.341 1.320) 16.394 3.060 ( 2.698 14.450 -0.187) 14.701 3.296 ( 8.681 1.755 3.313) 9.456 3.305 ( 4.030 2.077 2.704) 5.280 3.983 ( 0.773 0.828 4.213) 4.363 4.030 ( -0.698 0.442 3.016) 3.127 4.320 ( 0.010 4.810 -2.343) 5.350 4.383 ( 2.336 2.639 -0.451) 3.553 4.401 ( 2.732 1.506 -0.110) 3.121 4.546 ( 0.779 -0.947 -2.287) 2.595 5.040 ( 0.191 -3.047 -0.216) 3.060 5.184 ( -2.360 -0.164 1.440) 2.769 5.522 ( 5.803 11.613 -3.633) 13.481 5.867 ( 0.500 7.622 0.982) 7.701 6.176 ( 5.546 18.209 -10.208) 21.600 6.654 ( 4.002 21.851 5.456) 22.875 6.813 ( 9.803 10.431 7.222) 16.033 7.226 ( -4.544 -4.265 -2.772) 6.821 ======================= Grid point 51 (29/75) ======================= q-point: (-0.18 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.995 -0.995 0.067) 1.409 1.627 ( 2.445 -2.445 -1.111) 3.632 1.885 ( -2.570 2.570 2.102) 4.199 1.974 ( 1.955 -1.954 -1.652) 3.220 2.886 ( -2.362 2.362 -3.164) 4.601 2.891 ( -2.023 2.023 -3.475) 4.501 3.186 ( -5.375 5.375 1.144) 7.687 3.227 ( -3.666 3.666 -2.081) 5.587 3.325 ( -4.984 4.984 5.829) 9.147 3.391 ( -2.140 2.140 1.989) 3.621 4.006 ( -0.835 0.835 4.561) 4.711 4.022 ( 0.055 -0.055 2.986) 2.987 4.364 ( -2.336 2.336 -2.634) 4.225 4.406 ( -0.146 0.146 -2.071) 2.081 4.494 ( -1.163 1.163 1.246) 2.063 4.536 ( 0.994 -0.994 -1.308) 1.920 5.058 ( -0.334 0.334 1.415) 1.492 5.098 ( 1.215 -1.215 -0.522) 1.796 5.782 ( -5.529 5.529 -1.499) 7.961 5.834 ( -3.214 3.214 -4.505) 6.400 6.654 ( -8.425 8.425 -4.218) 12.639 6.677 ( -8.771 8.771 -4.948) 13.354 6.981 ( -4.621 4.621 10.760) 12.589 7.208 ( 5.107 -5.107 0.387) 7.233 ======================= Grid point 56 (30/75) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 -7.199 -3.371) 7.949 1.398 ( 0.000 -5.933 -10.240) 11.835 1.952 ( -0.000 -5.835 1.213) 5.960 1.966 ( -0.000 -4.000 4.652) 6.135 2.156 ( -0.000 -5.348 1.497) 5.554 2.269 ( 0.000 -11.439 -4.326) 12.230 2.391 ( -0.000 -6.404 -1.277) 6.530 2.439 ( -0.000 -5.748 5.543) 7.985 2.913 ( -0.000 -18.956 6.567) 20.061 3.088 ( -0.000 -15.758 -4.709) 16.447 3.951 ( -0.000 -2.521 1.334) 2.853 4.032 ( 0.000 -0.438 -0.225) 0.493 4.174 ( -0.000 -3.205 3.981) 5.111 4.397 ( 0.000 0.754 -4.495) 4.558 4.501 ( 0.000 -3.289 -1.693) 3.699 4.612 ( -0.000 -1.908 1.113) 2.210 4.686 ( -0.000 -10.526 -1.240) 10.599 5.015 ( 0.000 -7.866 -6.302) 10.079 5.038 ( -0.000 0.341 2.492) 2.515 5.225 ( -0.000 -6.603 10.784) 12.645 5.314 ( 0.000 1.511 -1.273) 1.975 5.417 ( -0.000 -8.502 3.398) 9.156 6.104 ( 0.000 -16.941 -7.204) 18.409 7.210 ( -0.000 2.360 6.869) 7.263 ======================= Grid point 57 (31/75) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 21.614 -7.766 -6.989) 24.007 1.320 ( 7.227 -6.793 -12.702) 16.116 1.762 ( 1.415 -7.061 2.688) 7.687 1.860 ( 0.591 -8.975 3.421) 9.623 2.021 ( 3.803 -21.860 -2.722) 22.354 2.172 ( 14.565 -8.240 1.042) 16.766 2.306 ( 10.087 -6.584 2.655) 12.335 2.353 ( 8.115 -9.812 -0.687) 12.752 2.620 ( -0.142 -9.752 8.134) 12.700 2.689 ( 0.130 -20.766 -2.760) 20.949 3.892 ( -2.213 -0.137 2.270) 3.173 4.020 ( -0.833 0.177 2.175) 2.336 4.125 ( -0.946 -0.051 0.196) 0.968 4.338 ( -4.775 0.038 -2.433) 5.359 4.353 ( -2.324 -1.333 -1.924) 3.298 4.542 ( 3.670 -1.593 -2.714) 4.834 4.882 ( 13.936 -4.857 1.261) 14.812 4.981 ( 10.437 -7.080 -4.312) 13.328 5.077 ( 2.915 -3.346 3.550) 5.683 5.173 ( 11.252 -8.132 7.720) 15.885 5.207 ( 1.950 -9.280 3.652) 10.162 5.322 ( 1.990 -7.685 1.409) 8.063 5.834 ( 8.552 -16.833 -9.724) 21.238 7.251 ( 5.677 -4.368 13.108) 14.937 ======================= Grid point 61 (32/75) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -2.729 5.968 3.437) 7.408 1.776 ( -3.933 -7.099 1.109) 8.191 1.843 ( 1.759 -6.628 -1.004) 6.931 1.964 ( 0.452 15.376 -1.532) 15.459 2.495 ( -0.556 11.657 -1.052) 11.717 2.667 ( -0.667 19.307 0.292) 19.321 2.721 ( -2.963 10.503 0.203) 10.915 2.765 ( -2.184 7.572 -0.580) 7.902 3.199 ( -9.375 0.433 -2.638) 9.749 3.280 ( -4.559 0.541 2.390) 5.176 3.920 ( -0.975 -0.888 -0.304) 1.353 4.009 ( -0.257 -1.142 0.022) 1.171 4.238 ( -1.829 4.394 -1.178) 4.903 4.328 ( -0.364 1.080 1.641) 1.998 4.413 ( -0.792 -0.599 0.153) 1.005 4.611 ( -0.718 -0.621 0.659) 1.156 5.112 ( -0.990 0.113 -0.139) 1.006 5.144 ( 1.686 -2.195 -0.330) 2.788 5.356 ( -3.379 10.995 1.089) 11.554 5.635 ( -6.522 10.820 -2.403) 12.860 5.935 ( -0.855 27.600 2.007) 27.686 6.033 ( -6.364 24.786 -4.523) 25.987 6.554 ( -8.449 7.955 2.535) 11.879 7.258 ( 4.319 3.110 -0.629) 5.359 ======================= Grid point 62 (33/75) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -5.754 5.754 6.747) 10.571 1.649 ( 1.155 -1.155 0.918) 1.874 1.795 ( 3.387 -3.387 -2.156) 5.253 2.075 ( -0.568 0.568 -2.277) 2.414 2.759 ( -7.424 7.424 2.879) 10.886 2.805 ( -12.037 12.037 -4.459) 17.597 2.815 ( -5.747 5.747 -2.022) 8.375 2.893 ( -9.978 9.978 1.390) 14.179 3.062 ( -7.828 7.828 -3.405) 11.582 3.128 ( -9.139 9.139 3.549) 13.403 3.900 ( -1.211 1.211 -0.339) 1.745 3.998 ( 0.114 -0.114 -0.350) 0.385 4.261 ( -4.430 4.430 -0.990) 6.342 4.376 ( -1.599 1.599 -0.016) 2.261 4.377 ( -2.256 2.256 2.640) 4.142 4.585 ( 0.406 -0.406 1.159) 1.294 5.076 ( 2.595 -2.595 0.616) 3.722 5.163 ( -0.170 0.170 -1.806) 1.821 5.441 ( -9.942 9.942 2.499) 14.281 5.672 ( -10.386 10.386 -3.939) 15.207 6.208 ( -18.540 18.540 -4.410) 26.587 6.307 ( -17.650 17.650 -10.242) 26.980 6.436 ( -8.648 8.648 13.320) 18.084 7.363 ( 2.393 -2.393 -0.925) 3.509 ======================= Grid point 65 (34/75) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 4.901 1.498) 5.124 1.393 ( -0.000 9.674 4.135) 10.521 2.058 ( 0.000 1.116 -2.114) 2.391 2.083 ( 0.000 -1.726 -4.117) 4.464 2.207 ( -0.000 1.420 2.221) 2.636 2.307 ( -0.000 3.428 5.581) 6.550 2.487 ( 0.000 2.921 -0.832) 3.037 2.529 ( -0.000 -0.816 0.456) 0.934 3.211 ( 0.000 4.293 -0.279) 4.302 3.426 ( 0.000 7.974 -12.231) 14.601 4.001 ( -0.000 0.600 0.470) 0.762 4.100 ( 0.000 -0.121 -2.383) 2.386 4.161 ( -0.000 0.363 5.118) 5.131 4.385 ( 0.000 2.206 -2.136) 3.071 4.531 ( -0.000 2.608 0.933) 2.770 4.661 ( 0.000 0.054 -1.364) 1.365 4.817 ( -0.000 6.755 3.985) 7.843 4.993 ( -0.000 5.836 8.405) 10.232 5.045 ( -0.000 -2.120 0.022) 2.120 5.282 ( -0.000 0.433 0.228) 0.489 5.437 ( 0.000 0.320 -2.623) 2.642 5.545 ( 0.000 -3.507 -3.558) 4.996 6.348 ( 0.000 12.172 -1.853) 12.313 7.154 ( -0.000 -6.273 0.460) 6.290 ======================= Grid point 66 (35/75) ======================= q-point: ( 0.35 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 25.764 -0.440 0.032) 25.767 1.562 ( 2.840 5.365 -0.852) 6.130 1.935 ( -5.971 -5.553 -2.030) 8.403 2.006 ( -8.477 -1.608 -0.847) 8.669 2.274 ( 14.091 -1.880 1.804) 14.330 2.358 ( 2.383 -2.508 5.394) 6.408 2.545 ( 7.587 -2.278 -0.295) 7.927 2.591 ( 6.683 -3.353 1.054) 7.551 3.165 ( 0.629 -10.436 -0.063) 10.455 3.427 ( -2.707 -4.486 -9.184) 10.573 3.974 ( -1.060 -2.991 -0.097) 3.175 4.023 ( -2.094 -1.153 3.320) 4.091 4.171 ( 0.902 -0.110 -3.287) 3.410 4.420 ( -0.852 1.379 -2.566) 3.035 4.451 ( -7.746 -1.680 0.850) 7.971 4.581 ( 0.610 0.526 2.322) 2.458 5.030 ( 6.365 -2.174 -0.431) 6.740 5.135 ( 10.181 -1.651 3.563) 10.912 5.198 ( 11.175 -3.894 6.485) 13.495 5.261 ( 2.735 -0.896 1.055) 3.066 5.525 ( 13.124 -3.958 -1.452) 13.785 5.573 ( 15.464 -9.100 -0.076) 17.943 6.541 ( 7.492 -0.486 -7.830) 10.848 7.120 ( 3.925 -1.310 4.123) 5.841 ======================= Grid point 67 (36/75) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 4.682 -0.897 -5.226) 7.074 1.729 ( -3.916 -3.184 -2.056) 5.449 1.833 ( -4.398 -1.062 0.551) 4.558 1.921 ( 14.422 -1.884 1.105) 14.587 2.371 ( 14.487 -4.344 4.960) 15.916 2.558 ( 11.102 -8.240 3.873) 14.358 2.616 ( 9.692 -7.060 -0.432) 11.998 2.731 ( 18.837 -0.627 -1.462) 18.904 2.852 ( 1.671 -20.944 0.754) 21.024 3.157 ( -2.032 -17.350 -3.450) 17.806 3.915 ( 1.400 -2.652 -2.274) 3.763 3.995 ( 0.534 -1.076 0.683) 1.382 4.207 ( 2.993 -0.767 -3.233) 4.472 4.344 ( 0.021 -1.726 -0.338) 1.759 4.406 ( -0.024 -1.783 -2.089) 2.746 4.576 ( -0.617 -0.140 3.252) 3.313 5.101 ( 2.879 0.260 0.188) 2.897 5.162 ( -3.371 0.098 0.308) 3.387 5.247 ( 10.789 -7.382 1.197) 13.127 5.349 ( 12.308 -10.812 5.164) 17.177 5.699 ( 19.180 -14.901 3.194) 24.497 5.720 ( 22.363 -15.405 4.574) 27.538 6.610 ( 10.339 -9.389 -15.879) 21.147 7.210 ( 6.451 -2.251 8.891) 11.214 ======================= Grid point 72 (37/75) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -9.576 9.576 10.326) 17.030 1.464 ( -10.544 10.544 3.734) 15.372 1.933 ( 0.527 -0.527 -2.299) 2.417 1.992 ( -4.828 4.828 -3.731) 7.781 2.134 ( -18.949 18.949 3.106) 26.977 2.476 ( -8.908 8.908 2.482) 12.840 2.496 ( -11.671 11.671 -2.508) 16.695 2.636 ( -10.426 10.426 0.163) 14.745 2.704 ( -9.029 9.029 -5.342) 13.841 2.788 ( -5.007 5.007 -2.059) 7.374 3.935 ( -0.434 0.434 -5.033) 5.070 4.049 ( 0.729 -0.729 -2.699) 2.889 4.129 ( -1.566 1.566 0.508) 2.273 4.261 ( -0.652 0.652 2.688) 2.842 4.291 ( -1.517 1.517 2.684) 3.436 4.520 ( -1.338 1.338 2.317) 2.991 5.010 ( -8.444 8.444 3.533) 12.453 5.130 ( -3.165 3.165 -0.207) 4.481 5.185 ( 2.574 -2.574 -0.285) 3.652 5.188 ( -12.012 12.012 3.027) 17.256 5.667 ( -14.540 14.540 -7.131) 21.764 5.731 ( -21.055 21.055 -6.961) 30.578 5.840 ( -10.388 10.388 5.414) 15.657 7.483 ( 2.044 -2.044 -3.810) 4.782 ======================= Grid point 74 (38/75) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 0.000 15.236 0.000) 15.236 0.732 ( 0.000 18.123 0.000) 18.123 1.666 ( 0.000 30.862 0.000) 30.862 1.966 ( 0.000 7.182 0.000) 7.182 1.995 ( 0.000 4.071 0.000) 4.071 2.039 ( 0.000 5.573 0.000) 5.573 2.204 ( 0.000 10.472 0.000) 10.472 2.488 ( 0.000 6.156 0.000) 6.156 2.592 ( 0.000 24.618 0.000) 24.618 2.987 ( 0.000 9.853 0.000) 9.853 4.022 ( 0.000 1.196 0.000) 1.196 4.120 ( -0.000 -3.333 -0.000) 3.333 4.135 ( 0.000 0.396 0.000) 0.396 4.261 ( 0.000 2.390 0.000) 2.390 4.339 ( 0.000 6.387 0.000) 6.387 4.398 ( 0.000 2.762 0.000) 2.762 4.597 ( 0.000 2.880 0.000) 2.880 4.691 ( 0.000 6.046 0.000) 6.046 5.151 ( -0.000 -2.098 -0.000) 2.098 5.277 ( -0.000 -0.504 -0.000) 0.504 5.278 ( 0.000 14.966 0.000) 14.966 5.377 ( 0.000 10.299 0.000) 10.299 5.605 ( 0.000 18.077 0.000) 18.077 7.555 ( -0.000 -10.461 -0.000) 10.461 ======================= Grid point 75 (39/75) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 5.079 14.668 0.000) 15.522 1.259 ( 24.921 9.608 -0.000) 26.709 1.978 ( -2.916 5.006 0.000) 5.794 2.051 ( -5.876 1.886 0.000) 6.171 2.234 ( 16.114 2.654 -0.000) 16.331 2.240 ( 7.281 10.272 0.000) 12.591 2.481 ( 7.532 7.487 -0.000) 10.621 2.568 ( 3.534 -0.224 -0.000) 3.541 3.033 ( 2.192 16.721 0.000) 16.864 3.201 ( -8.603 20.206 0.000) 21.961 4.019 ( 2.437 -2.739 -0.000) 3.666 4.053 ( -0.796 -2.340 -0.000) 2.472 4.178 ( -2.823 6.077 0.000) 6.701 4.278 ( -1.176 2.826 0.000) 3.061 4.347 ( -6.048 6.221 0.000) 8.676 4.497 ( 1.831 1.782 -0.000) 2.556 4.913 ( 10.135 6.294 -0.000) 11.930 5.008 ( 21.659 9.185 -0.000) 23.526 5.123 ( 2.087 -0.945 -0.000) 2.291 5.227 ( -3.455 -0.256 0.000) 3.465 5.540 ( 10.092 1.837 -0.000) 10.257 5.712 ( 15.006 8.422 -0.000) 17.208 6.090 ( 6.943 22.443 0.000) 23.492 7.361 ( 2.248 -10.898 -0.000) 11.128 ======================= Grid point 76 (40/75) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 6.151 9.948 0.000) 11.696 1.710 ( -0.885 4.873 0.000) 4.952 1.913 ( -7.209 -1.626 0.000) 7.391 2.038 ( 9.422 -2.081 -0.000) 9.649 2.447 ( 12.303 -1.953 -0.000) 12.457 2.636 ( 16.907 1.291 -0.000) 16.956 2.707 ( 8.566 1.279 -0.000) 8.661 2.737 ( 11.739 1.925 -0.000) 11.896 3.280 ( 2.841 3.043 0.000) 4.163 3.388 ( -5.101 11.201 0.000) 12.308 4.022 ( 0.796 -0.749 -0.000) 1.092 4.030 ( 3.457 -2.205 -0.000) 4.100 4.253 ( 1.255 3.204 0.000) 3.441 4.320 ( 0.224 1.875 0.000) 1.889 4.387 ( -0.563 3.861 0.000) 3.902 4.525 ( -0.256 0.370 0.000) 0.450 5.120 ( -4.925 0.109 0.000) 4.926 5.166 ( 3.422 -1.672 -0.000) 3.809 5.245 ( 11.690 4.559 -0.000) 12.547 5.642 ( 21.204 9.630 -0.000) 23.288 5.716 ( 11.728 -6.414 -0.000) 13.368 6.228 ( 26.339 -0.601 -0.000) 26.346 6.667 ( 12.540 15.450 0.000) 19.898 7.220 ( 1.121 -7.205 -0.000) 7.292 ======================= Grid point 77 (41/75) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -1.694 1.857 0.000) 2.513 1.658 ( -4.659 1.812 0.000) 4.999 1.841 ( 2.629 3.985 0.000) 4.774 2.017 ( -2.886 -5.001 -0.000) 5.774 2.727 ( 11.738 -2.082 -0.000) 11.921 2.785 ( 5.127 -3.522 -0.000) 6.220 2.927 ( 16.646 -1.498 -0.000) 16.713 3.079 ( 12.850 -0.482 -0.000) 12.859 3.266 ( 6.658 -10.207 -0.000) 12.187 3.391 ( -0.986 -5.153 -0.000) 5.247 4.039 ( 1.763 -0.615 -0.000) 1.867 4.049 ( 2.217 -1.907 -0.000) 2.924 4.328 ( 2.048 0.416 -0.000) 2.090 4.346 ( 0.087 0.279 0.000) 0.292 4.464 ( 2.829 1.389 -0.000) 3.152 4.517 ( -0.137 -0.993 -0.000) 1.003 5.072 ( -1.909 2.605 0.000) 3.229 5.136 ( -1.122 -3.072 -0.000) 3.270 5.536 ( 12.979 0.060 -0.000) 12.979 5.719 ( 6.244 -11.332 -0.000) 12.938 6.177 ( 22.972 0.658 -0.000) 22.982 6.481 ( 16.574 -20.261 -0.000) 26.176 7.079 ( 8.241 4.307 -0.000) 9.299 7.162 ( 0.352 -0.038 -0.000) 0.355 ======================= Grid point 83 (42/75) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 0.000 -15.355) 15.355 0.352 ( 0.000 0.000 -15.355) 15.355 0.722 ( 0.000 0.000 -32.005) 32.005 1.667 ( -0.000 -0.000 6.195) 6.195 1.667 ( -0.000 -0.000 6.195) 6.195 1.948 ( 0.000 0.000 -3.105) 3.105 1.948 ( 0.000 0.000 -3.105) 3.105 1.965 ( 0.000 0.000 -0.497) 0.497 1.965 ( 0.000 0.000 -0.497) 0.497 2.799 ( -0.000 -0.000 9.058) 9.058 4.138 ( -0.000 -0.000 3.167) 3.167 4.212 ( -0.000 -0.000 7.220) 7.220 4.327 ( -0.000 -0.000 3.048) 3.048 4.336 ( 0.000 0.000 -10.796) 10.796 4.352 ( 0.000 0.000 -0.911) 0.911 4.352 ( 0.000 0.000 -0.911) 0.911 4.524 ( -0.000 -0.000 0.604) 0.604 4.524 ( -0.000 -0.000 0.604) 0.604 5.073 ( -0.000 -0.000 7.589) 7.589 5.144 ( -0.000 -0.000 3.465) 3.465 5.144 ( -0.000 -0.000 3.465) 3.465 5.328 ( 0.000 0.000 -2.380) 2.380 5.328 ( 0.000 0.000 -2.380) 2.380 7.037 ( -0.000 -0.000 10.452) 10.452 ======================= Grid point 86 (43/75) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 7.944 7.944 -5.322) 12.431 1.628 ( -0.331 -0.331 -0.890) 1.005 1.834 ( -3.574 -3.574 1.303) 5.220 2.120 ( 0.246 0.246 1.784) 1.818 2.674 ( 8.548 8.548 -3.259) 12.520 2.769 ( 5.844 5.844 -2.604) 8.665 2.920 ( 7.459 7.459 0.764) 10.576 2.920 ( 10.209 10.209 3.583) 14.876 3.056 ( 10.139 10.139 -1.717) 14.440 3.164 ( 8.443 8.443 5.026) 12.955 3.964 ( 0.897 0.897 4.751) 4.918 4.038 ( -0.051 -0.051 3.239) 3.239 4.270 ( 4.936 4.936 -1.304) 7.102 4.331 ( 2.560 2.560 -0.639) 3.677 4.355 ( 1.465 1.465 -2.404) 3.174 4.539 ( -0.057 -0.057 -2.113) 2.115 5.068 ( -2.942 -2.942 -0.121) 4.163 5.201 ( 0.739 0.739 1.499) 1.827 5.368 ( 9.623 9.623 -3.671) 14.096 5.719 ( 12.678 12.678 0.492) 17.937 6.075 ( 7.045 7.045 -9.450) 13.732 6.424 ( 17.860 17.860 5.246) 25.797 6.515 ( 17.792 17.792 7.889) 26.369 7.350 ( -5.230 -5.230 -1.528) 7.552 ======================= Grid point 87 (44/75) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -0.466 -0.466 -0.424) 0.784 1.628 ( -1.797 -1.797 -1.048) 2.750 1.830 ( 5.031 5.031 -0.339) 7.123 2.025 ( -4.287 -4.287 0.745) 6.109 2.877 ( 2.693 2.693 -3.307) 5.043 2.904 ( 1.261 1.261 -3.156) 3.625 3.197 ( 4.861 4.861 -0.517) 6.894 3.214 ( 4.071 4.071 1.104) 5.862 3.345 ( 4.266 4.266 1.565) 6.233 3.378 ( 2.444 2.444 4.977) 6.060 4.001 ( 0.918 0.918 4.149) 4.347 4.030 ( -0.482 -0.482 3.695) 3.757 4.385 ( 1.164 1.164 -3.172) 3.574 4.394 ( 0.511 0.511 -2.734) 2.828 4.472 ( 3.216 3.216 1.280) 4.725 4.531 ( -0.440 -0.440 -0.979) 1.161 5.022 ( 1.406 1.406 -0.084) 1.990 5.146 ( -3.414 -3.414 1.340) 5.011 5.719 ( 7.913 7.913 -3.696) 11.786 5.926 ( -1.831 -1.831 -1.354) 2.923 6.489 ( 13.836 13.836 -7.344) 20.901 6.927 ( -2.635 -2.635 4.532) 5.867 6.981 ( 9.114 9.114 5.722) 14.102 7.109 ( -2.387 -2.387 -1.392) 3.651 ======================= Grid point 92 (45/75) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 -9.380 -6.097) 11.188 1.274 ( 0.000 -6.750 -14.588) 16.074 1.807 ( -0.000 -8.872 2.235) 9.149 1.844 ( -0.000 -9.316 6.183) 11.181 1.917 ( 0.000 -25.361 -9.370) 27.037 2.040 ( -0.000 -6.181 3.023) 6.881 2.238 ( -0.000 -13.727 5.634) 14.838 2.248 ( 0.000 -7.760 -2.981) 8.313 2.624 ( -0.000 -9.240 10.176) 13.745 2.690 ( -0.000 -22.556 -4.263) 22.955 3.920 ( -0.000 0.025 3.005) 3.005 4.031 ( -0.000 0.337 2.073) 2.100 4.146 ( -0.000 0.569 1.825) 1.911 4.401 ( 0.000 -0.809 -2.235) 2.376 4.440 ( 0.000 -2.872 -1.737) 3.357 4.532 ( 0.000 -3.247 -5.117) 6.060 4.566 ( -0.000 -2.543 1.010) 2.736 4.923 ( 0.000 -1.585 -4.728) 4.986 5.048 ( -0.000 0.653 3.253) 3.318 5.057 ( -0.000 -10.077 9.992) 14.191 5.165 ( -0.000 -16.468 4.288) 17.017 5.343 ( 0.000 1.437 -1.606) 2.155 5.740 ( 0.000 -19.282 -8.273) 20.982 7.185 ( -0.000 -6.032 14.706) 15.895 ======================= Grid point 93 (46/75) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 15.867 -15.867 -9.073) 24.204 1.101 ( 11.766 -11.766 -10.288) 19.563 1.489 ( 11.440 -11.440 -12.190) 20.257 1.671 ( 5.109 -5.109 5.123) 8.857 1.790 ( 7.628 -7.628 2.532) 11.080 2.004 ( 7.257 -7.257 1.996) 10.455 2.118 ( 10.219 -10.219 4.143) 15.034 2.248 ( 8.131 -8.131 -3.983) 12.170 2.277 ( 9.378 -9.378 -3.740) 13.779 2.572 ( 1.278 -1.278 11.142) 11.288 3.922 ( -2.891 2.891 4.702) 6.231 4.026 ( -0.464 0.464 4.163) 4.214 4.155 ( -2.620 2.620 0.263) 3.714 4.340 ( -2.249 2.249 -1.911) 3.711 4.380 ( -1.717 1.717 -2.795) 3.703 4.506 ( 2.550 -2.550 -2.584) 4.437 4.816 ( 10.146 -10.146 6.099) 15.591 4.833 ( 8.050 -8.050 -5.200) 12.516 4.912 ( 2.805 -2.805 -1.785) 4.351 4.961 ( 5.292 -5.292 9.476) 12.075 5.157 ( 2.453 -2.453 0.372) 3.489 5.271 ( -1.686 1.686 -0.887) 2.544 5.565 ( 10.331 -10.331 -6.112) 15.838 7.094 ( 10.569 -10.569 19.132) 24.278 ======================= Grid point 97 (47/75) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -0.574 -4.850 0.364) 4.897 1.710 ( -1.743 0.471 3.870) 4.270 1.744 ( 1.117 1.007 -1.969) 2.477 2.063 ( 0.790 -1.493 -1.261) 2.108 2.853 ( -2.532 6.234 1.086) 6.816 2.870 ( -0.722 21.185 -1.104) 21.226 2.890 ( -1.956 5.209 -0.922) 5.641 3.050 ( -1.852 14.643 0.911) 14.787 3.221 ( -8.550 2.144 -2.525) 9.170 3.302 ( -4.446 1.955 1.895) 5.214 3.923 ( -0.892 0.962 -0.088) 1.315 3.996 ( 0.159 -0.440 -0.083) 0.475 4.338 ( -3.041 5.254 -1.891) 6.359 4.383 ( 0.134 3.877 1.792) 4.273 4.416 ( -0.576 0.845 0.594) 1.183 4.586 ( -0.327 -1.733 0.555) 1.849 5.050 ( 0.209 -2.850 0.697) 2.941 5.150 ( 0.978 -0.504 -1.339) 1.733 5.588 ( -4.292 12.089 1.484) 12.914 5.825 ( -4.565 8.126 -2.715) 9.708 6.426 ( -1.289 21.550 3.814) 21.923 6.476 ( -7.422 20.025 -3.758) 21.684 6.702 ( -11.249 6.948 -0.959) 13.257 7.271 ( 5.327 -2.398 1.004) 5.928 ======================= Grid point 101 (48/75) ======================= q-point: ( 0.40 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.000 -0.544 0.005) 0.544 1.543 ( 0.000 5.560 -1.326) 5.716 2.014 ( 0.000 -5.017 -2.509) 5.609 2.043 ( 0.000 -2.699 -1.547) 3.111 2.194 ( -0.000 -2.916 2.570) 3.887 2.308 ( -0.000 -2.718 7.509) 7.985 2.489 ( -0.000 -3.722 0.569) 3.765 2.498 ( 0.000 -1.763 -1.099) 2.078 3.158 ( -0.000 -10.073 0.230) 10.075 3.457 ( 0.000 -4.378 -11.580) 12.380 3.984 ( -0.000 -2.612 0.855) 2.748 4.064 ( -0.000 -3.025 5.218) 6.031 4.168 ( 0.000 -0.054 -3.608) 3.609 4.432 ( 0.000 2.189 -0.740) 2.311 4.560 ( -0.000 0.131 0.337) 0.361 4.642 ( 0.000 -1.840 -1.182) 2.187 4.815 ( -0.000 -5.939 3.086) 6.693 5.006 ( -0.000 -1.704 1.438) 2.230 5.056 ( -0.000 -0.052 9.808) 9.809 5.302 ( 0.000 1.528 -0.447) 1.592 5.354 ( 0.000 -11.461 -4.563) 12.336 5.465 ( -0.000 -1.737 0.772) 1.901 6.462 ( 0.000 -0.741 -6.779) 6.820 7.078 ( -0.000 -2.221 4.006) 4.580 ======================= Grid point 102 (49/75) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 25.728 -4.348 -1.797) 26.154 1.622 ( 3.233 0.689 -6.743) 7.510 1.817 ( -4.466 -6.226 -0.108) 7.663 1.940 ( -6.093 -5.135 0.702) 8.000 2.213 ( 11.935 -4.720 2.876) 13.153 2.292 ( 6.520 -4.507 6.767) 10.422 2.442 ( 7.692 -8.302 -1.286) 11.390 2.499 ( 6.791 -5.609 0.155) 8.809 2.832 ( 0.598 -22.644 1.381) 22.694 3.212 ( -3.091 -17.642 -6.545) 19.069 3.905 ( -0.304 -3.483 0.903) 3.611 3.994 ( -0.530 -1.880 2.497) 3.170 4.167 ( 0.822 -0.089 -4.417) 4.493 4.401 ( -5.945 -2.991 0.912) 6.717 4.424 ( -2.164 -0.795 -3.067) 3.837 4.578 ( 0.892 -0.618 1.936) 2.219 4.951 ( 14.461 -6.995 1.380) 16.123 5.055 ( 8.468 -3.532 3.408) 9.788 5.102 ( 8.179 -6.123 7.077) 12.429 5.267 ( -2.948 -1.097 -0.268) 3.157 5.281 ( 15.412 -11.731 -1.716) 19.445 5.458 ( 8.277 -8.939 2.106) 12.363 6.417 ( 8.474 -11.628 -13.637) 19.824 7.079 ( 5.934 -4.370 10.293) 12.659 ======================= Grid point 103 (50/75) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 4.598 -4.598 -8.854) 10.985 1.677 ( 2.366 -2.366 -3.687) 4.979 1.814 ( 0.741 -0.741 1.845) 2.122 1.841 ( 9.702 -9.702 1.267) 13.779 2.182 ( 15.556 -15.556 1.137) 22.029 2.360 ( 8.662 -8.662 9.047) 15.229 2.435 ( 10.994 -10.994 -1.984) 15.674 2.541 ( 8.794 -8.794 2.967) 12.786 2.709 ( 9.889 -9.889 -2.825) 14.268 2.781 ( 11.267 -11.267 -1.704) 16.025 3.870 ( 1.823 -1.823 -1.252) 2.866 3.971 ( 1.211 -1.211 2.159) 2.756 4.189 ( 1.110 -1.110 -4.591) 4.851 4.318 ( 0.454 -0.454 0.137) 0.656 4.384 ( -0.276 0.276 -2.949) 2.975 4.575 ( 0.075 -0.075 2.907) 2.909 5.062 ( 7.822 -7.822 4.174) 11.823 5.069 ( 9.781 -9.781 1.414) 13.905 5.154 ( 0.714 -0.714 1.591) 1.884 5.178 ( 5.980 -5.980 2.380) 8.786 5.393 ( 13.815 -13.815 1.337) 19.583 5.411 ( 15.084 -15.084 3.516) 21.620 6.378 ( 13.708 -13.708 -17.624) 26.200 7.102 ( 8.458 -8.458 13.719) 18.201 ======================= Grid point 110 (51/75) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 11.084 0.000) 11.084 1.063 ( 0.000 15.850 0.000) 15.850 2.063 ( 0.000 2.791 0.000) 2.791 2.091 ( 0.000 13.742 0.000) 13.742 2.095 ( 0.000 5.582 0.000) 5.582 2.126 ( 0.000 2.991 0.000) 2.991 2.391 ( 0.000 7.999 0.000) 7.999 2.538 ( -0.000 -0.445 -0.000) 0.445 3.011 ( 0.000 17.003 0.000) 17.003 3.307 ( 0.000 20.372 0.000) 20.372 3.993 ( -0.000 -2.985 -0.000) 2.985 4.062 ( -0.000 -2.710 -0.000) 2.710 4.210 ( 0.000 5.465 0.000) 5.465 4.308 ( 0.000 2.135 0.000) 2.135 4.459 ( 0.000 3.366 0.000) 3.366 4.537 ( 0.000 13.013 0.000) 13.013 4.650 ( 0.000 2.385 0.000) 2.385 4.795 ( 0.000 5.047 0.000) 5.047 5.102 ( -0.000 -2.888 -0.000) 2.888 5.271 ( -0.000 -0.011 -0.000) 0.011 5.438 ( 0.000 3.277 0.000) 3.277 5.560 ( 0.000 6.893 0.000) 6.893 6.020 ( 0.000 21.727 0.000) 21.727 7.335 ( -0.000 -11.420 -0.000) 11.420 ======================= Grid point 111 (52/75) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 3.281 11.850 0.000) 12.296 1.411 ( 24.941 5.691 -0.000) 25.583 2.027 ( -7.691 0.393 0.000) 7.701 2.058 ( -7.060 -1.480 0.000) 7.213 2.269 ( 16.219 0.999 -0.000) 16.250 2.327 ( 4.121 -0.716 -0.000) 4.183 2.567 ( 5.556 0.321 -0.000) 5.565 2.578 ( 6.744 2.397 -0.000) 7.157 3.236 ( 1.698 3.865 0.000) 4.222 3.529 ( -8.656 10.976 0.000) 13.979 3.964 ( 2.906 -2.718 -0.000) 3.979 4.013 ( 0.121 -1.633 -0.000) 1.638 4.275 ( -2.480 3.285 0.000) 4.116 4.325 ( -0.720 1.953 0.000) 2.082 4.450 ( -7.384 3.740 0.000) 8.277 4.527 ( 0.169 1.275 0.000) 1.286 5.022 ( 10.691 4.520 -0.000) 11.607 5.091 ( 4.258 -2.267 -0.000) 4.824 5.150 ( 17.985 3.475 -0.000) 18.317 5.243 ( 2.318 1.693 -0.000) 2.870 5.535 ( 7.141 -0.787 -0.000) 7.184 5.770 ( 18.325 -3.611 -0.000) 18.677 6.461 ( 8.067 14.997 0.000) 17.029 7.174 ( 2.673 -7.690 -0.000) 8.141 ======================= Grid point 112 (53/75) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 3.750 6.440 0.000) 7.452 1.771 ( -4.861 1.318 0.000) 5.036 1.878 ( -5.342 -1.728 0.000) 5.614 1.980 ( 9.821 -3.850 -0.000) 10.549 2.383 ( 15.168 -4.001 -0.000) 15.687 2.628 ( 14.424 -2.515 -0.000) 14.641 2.702 ( 8.606 -2.276 -0.000) 8.902 2.746 ( 14.732 -0.499 -0.000) 14.741 3.197 ( 1.901 -11.662 -0.000) 11.815 3.444 ( -4.645 -5.543 -0.000) 7.232 3.989 ( 3.708 -1.975 -0.000) 4.201 4.009 ( 1.258 -0.844 -0.000) 1.515 4.280 ( 1.602 0.056 -0.000) 1.603 4.346 ( -0.184 0.665 0.000) 0.690 4.439 ( -0.395 1.582 0.000) 1.630 4.524 ( -0.618 -0.757 -0.000) 0.978 5.122 ( 2.586 -2.184 -0.000) 3.385 5.141 ( -4.587 1.552 0.000) 4.842 5.288 ( 12.180 -0.496 -0.000) 12.190 5.520 ( 15.046 -11.696 -0.000) 19.057 5.767 ( 17.492 0.733 -0.000) 17.507 6.045 ( 26.128 -16.652 -0.000) 30.983 6.872 ( 12.093 5.687 -0.000) 13.364 7.126 ( 3.294 -3.824 -0.000) 5.047 ======================= Grid point 113 (54/75) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -2.234 2.014 0.000) 3.008 1.694 ( -2.014 2.234 0.000) 3.008 1.918 ( -1.366 -3.116 0.000) 3.403 1.918 ( 3.116 1.366 0.000) 3.403 2.655 ( 5.358 -11.447 -0.000) 12.639 2.655 ( 11.447 -5.358 -0.000) 12.639 2.887 ( 2.639 -18.016 -0.000) 18.208 2.887 ( 18.016 -2.639 -0.000) 18.208 3.154 ( -0.048 -17.769 -0.000) 17.769 3.154 ( 17.769 0.048 -0.000) 17.769 4.011 ( 2.138 -2.211 0.000) 3.076 4.011 ( 2.211 -2.138 0.000) 3.076 4.331 ( 0.588 -1.275 0.000) 1.404 4.331 ( 1.275 -0.588 0.000) 1.404 4.479 ( 0.341 -1.408 0.000) 1.448 4.479 ( 1.408 -0.341 0.000) 1.448 5.113 ( -1.065 1.034 0.000) 1.485 5.113 ( -1.034 1.065 0.000) 1.485 5.472 ( 7.044 -13.009 -0.000) 14.793 5.472 ( 13.009 -7.044 -0.000) 14.793 6.047 ( 13.983 -22.597 -0.000) 26.573 6.047 ( 22.597 -13.983 -0.000) 26.573 7.096 ( 4.219 -5.273 0.000) 6.753 7.096 ( 5.273 -4.219 0.000) 6.753 ======================= Grid point 130 (55/75) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -7.482 -9.291) 11.929 1.036 ( 0.000 -24.042 -10.418) 26.202 1.425 ( 0.000 -13.107 -18.235) 22.457 1.635 ( -0.000 -7.737 3.423) 8.460 1.669 ( -0.000 -9.489 3.775) 10.212 1.933 ( -0.000 -4.395 3.973) 5.924 2.002 ( -0.000 -9.975 3.341) 10.519 2.119 ( 0.000 -4.866 -4.413) 6.569 2.244 ( -0.000 -17.796 -3.796) 18.196 2.562 ( -0.000 -1.524 12.056) 12.152 3.960 ( -0.000 3.782 6.531) 7.547 4.037 ( -0.000 0.078 5.153) 5.154 4.194 ( -0.000 3.556 1.788) 3.980 4.381 ( 0.000 0.137 -2.065) 2.069 4.395 ( 0.000 -1.587 -1.651) 2.291 4.524 ( -0.000 -1.647 0.889) 1.871 4.538 ( 0.000 -0.088 -4.697) 4.698 4.803 ( -0.000 -15.454 -0.274) 15.456 4.918 ( -0.000 -5.397 7.984) 9.638 4.975 ( 0.000 6.902 -4.189) 8.074 5.060 ( -0.000 0.488 3.564) 3.597 5.366 ( 0.000 0.852 -1.739) 1.937 5.425 ( 0.000 -10.884 -4.145) 11.647 6.957 ( -0.000 -16.706 20.449) 26.405 ======================= Grid point 135 (56/75) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 185 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.596 -0.596 0.201) 0.866 1.642 ( 2.849 -2.849 -0.031) 4.029 1.847 ( -4.639 4.639 1.313) 6.690 2.004 ( 3.332 -3.332 -1.169) 4.855 2.938 ( -2.440 2.440 0.368) 3.470 2.955 ( -1.542 1.542 -0.456) 2.228 3.160 ( -5.471 5.471 -1.022) 7.804 3.205 ( -3.772 3.772 2.018) 5.703 3.292 ( -4.546 4.546 -2.560) 6.921 3.357 ( -2.156 2.156 1.457) 3.379 3.947 ( -1.153 1.153 0.016) 1.630 3.985 ( 0.702 -0.702 -0.062) 0.995 4.420 ( -2.358 2.358 -1.714) 3.749 4.424 ( -0.875 0.875 0.194) 1.253 4.459 ( -2.303 2.303 1.628) 3.641 4.551 ( 1.567 -1.567 0.307) 2.237 5.032 ( -0.855 0.855 0.886) 1.499 5.116 ( 2.441 -2.441 -1.217) 3.660 5.786 ( -7.065 7.065 1.680) 10.131 5.918 ( -1.227 1.227 -2.426) 2.983 6.711 ( -7.688 7.688 11.636) 15.925 6.787 ( -5.676 5.676 -7.334) 10.873 6.829 ( -10.557 10.557 -6.924) 16.457 7.164 ( 7.465 -7.465 3.016) 10.979 ======================= Grid point 139 (57/75) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.000 -4.904 -1.450) 5.114 1.602 ( 0.000 0.498 -7.953) 7.968 1.899 ( -0.000 -6.741 0.776) 6.786 1.955 ( -0.000 -6.390 -1.433) 6.549 2.097 ( -0.000 -6.739 3.486) 7.588 2.224 ( -0.000 -5.594 8.639) 10.292 2.375 ( -0.000 -8.370 -0.619) 8.393 2.426 ( -0.000 -5.324 -1.521) 5.537 2.826 ( -0.000 -23.100 1.783) 23.169 3.248 ( 0.000 -17.575 -8.553) 19.545 3.912 ( -0.000 -3.967 2.626) 4.758 4.006 ( -0.000 -2.801 3.942) 4.836 4.164 ( 0.000 -0.124 -5.100) 5.101 4.450 ( -0.000 -0.582 0.704) 0.914 4.534 ( 0.000 -2.567 -0.992) 2.752 4.599 ( -0.000 -2.484 -0.012) 2.484 4.664 ( -0.000 -7.670 1.653) 7.847 4.975 ( -0.000 -8.134 9.386) 12.420 4.984 ( -0.000 -0.507 2.171) 2.230 5.147 ( 0.000 -7.524 -3.812) 8.435 5.336 ( 0.000 1.854 -0.728) 1.991 5.360 ( -0.000 -10.010 1.793) 10.169 6.326 ( 0.000 -12.728 -12.381) 17.757 7.016 ( -0.000 -5.599 10.574) 11.965 ======================= Grid point 140 (58/75) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 26.550 -5.225 -3.567) 27.293 1.582 ( 3.032 -5.777 -10.770) 12.592 1.704 ( -0.453 -5.558 1.677) 5.823 1.812 ( -0.519 -7.983 1.056) 8.070 2.026 ( 3.659 -17.534 1.540) 17.978 2.174 ( 10.439 -7.937 6.423) 14.602 2.224 ( 10.024 -12.154 -2.934) 16.025 2.399 ( 10.405 -4.086 -1.648) 11.299 2.440 ( 2.665 -12.372 6.818) 14.376 2.782 ( -1.963 -24.825 -4.095) 25.237 3.851 ( 0.188 -2.015 0.984) 2.251 3.954 ( 0.405 -2.105 3.790) 4.354 4.171 ( 0.426 0.472 -4.313) 4.359 4.352 ( -4.089 -1.510 0.590) 4.399 4.415 ( -2.727 0.526 -3.135) 4.188 4.562 ( 2.099 -1.052 1.263) 2.666 4.812 ( 13.989 -6.258 4.124) 15.870 4.904 ( 10.222 -11.066 7.849) 16.987 5.006 ( 5.440 -4.666 1.153) 7.260 5.129 ( 4.132 -11.818 1.086) 12.566 5.169 ( 6.839 -1.598 -1.696) 7.225 5.325 ( -2.464 -2.495 -0.594) 3.556 6.122 ( 11.413 -17.780 -16.319) 26.696 6.922 ( 8.650 -11.855 16.912) 22.392 ======================= Grid point 148 (59/75) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 5.828 0.000) 5.828 1.341 ( 0.000 12.730 0.000) 12.730 2.096 ( 0.000 0.360 0.000) 0.360 2.144 ( -0.000 -1.284 -0.000) 1.284 2.168 ( 0.000 1.668 0.000) 1.668 2.233 ( 0.000 1.628 0.000) 1.628 2.499 ( 0.000 3.059 0.000) 3.059 2.513 ( -0.000 -1.385 -0.000) 1.385 3.219 ( 0.000 4.135 0.000) 4.135 3.639 ( 0.000 10.997 0.000) 10.997 3.933 ( -0.000 -2.927 -0.000) 2.927 4.013 ( -0.000 -2.200 -0.000) 2.200 4.301 ( 0.000 3.476 0.000) 3.476 4.339 ( 0.000 1.131 0.000) 1.131 4.520 ( 0.000 2.718 0.000) 2.718 4.678 ( 0.000 0.257 0.000) 0.257 4.762 ( 0.000 7.538 0.000) 7.538 4.888 ( 0.000 4.282 0.000) 4.282 5.043 ( -0.000 -3.151 -0.000) 3.151 5.280 ( 0.000 0.963 0.000) 0.963 5.458 ( 0.000 0.065 0.000) 0.065 5.589 ( -0.000 -4.629 -0.000) 4.629 6.378 ( 0.000 14.406 0.000) 14.406 7.145 ( -0.000 -7.737 -0.000) 7.737 ======================= Grid point 149 (60/75) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 25.825 0.579 -0.000) 25.832 1.567 ( 1.848 8.263 0.000) 8.467 1.994 ( -5.688 -4.889 0.000) 7.501 1.998 ( -9.135 -3.262 0.000) 9.699 2.262 ( 2.505 -5.069 -0.000) 5.654 2.270 ( 16.767 -1.078 -0.000) 16.801 2.550 ( 6.736 -2.777 -0.000) 7.286 2.576 ( 5.961 -2.387 -0.000) 6.421 3.170 ( 0.976 -10.907 -0.000) 10.951 3.569 ( -7.614 -6.802 0.000) 10.209 3.919 ( 3.066 -1.792 -0.000) 3.551 3.992 ( 0.486 -0.963 -0.000) 1.079 4.298 ( -2.901 -0.679 0.000) 2.979 4.352 ( -0.390 0.812 0.000) 0.900 4.487 ( -5.550 0.431 0.000) 5.566 4.541 ( -1.071 0.023 0.000) 1.071 5.043 ( 4.800 -2.147 -0.000) 5.258 5.070 ( 10.458 -0.073 -0.000) 10.458 5.116 ( 19.438 -6.980 -0.000) 20.653 5.259 ( -2.140 0.814 0.000) 2.289 5.535 ( 7.652 -1.000 -0.000) 7.717 5.579 ( 18.496 -14.400 -0.000) 23.441 6.655 ( 9.146 4.813 -0.000) 10.335 7.054 ( 3.411 -5.942 -0.000) 6.852 ======================= Grid point 150 (61/75) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.905 1.709 0.000) 1.934 1.765 ( -4.040 -1.671 0.000) 4.372 1.860 ( 0.494 -0.060 -0.000) 0.498 1.896 ( 9.208 -4.526 -0.000) 10.260 2.300 ( 18.065 -4.624 -0.000) 18.648 2.516 ( 9.949 -9.750 -0.000) 13.930 2.619 ( 9.993 -6.055 -0.000) 11.684 2.740 ( 19.020 -0.333 -0.000) 19.023 2.855 ( 3.205 -21.421 -0.000) 21.660 3.198 ( -3.871 -18.793 -0.000) 19.188 3.952 ( 3.406 -1.928 -0.000) 3.914 3.976 ( 1.493 -2.596 -0.000) 2.995 4.277 ( 2.497 0.079 -0.000) 2.498 4.338 ( -0.504 -1.688 -0.000) 1.761 4.456 ( -0.001 0.450 0.000) 0.450 4.494 ( -1.208 -1.888 -0.000) 2.241 5.101 ( 2.706 0.056 -0.000) 2.707 5.155 ( -1.453 -1.289 0.000) 1.943 5.223 ( 11.783 -5.953 -0.000) 13.202 5.287 ( 11.145 -11.093 -0.000) 15.725 5.660 ( 16.183 -11.479 -0.000) 19.841 5.677 ( 22.241 -19.028 -0.000) 29.270 6.892 ( 12.899 -3.348 -0.000) 13.327 7.009 ( 6.078 -9.226 -0.000) 11.048 ======================= Grid point 168 (62/75) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 0.000 -11.155) 11.155 0.645 ( 0.000 0.000 -11.155) 11.155 1.356 ( 0.000 0.000 -25.723) 25.723 1.552 ( -0.000 -0.000 3.967) 3.967 1.552 ( -0.000 -0.000 3.967) 3.967 1.888 ( -0.000 -0.000 4.031) 4.031 1.888 ( -0.000 -0.000 4.031) 4.031 2.071 ( 0.000 0.000 -4.696) 4.696 2.071 ( 0.000 0.000 -4.696) 4.696 2.549 ( -0.000 -0.000 12.981) 12.981 4.016 ( -0.000 -0.000 9.952) 9.952 4.038 ( -0.000 -0.000 6.046) 6.046 4.246 ( -0.000 -0.000 3.740) 3.740 4.380 ( 0.000 0.000 -1.604) 1.604 4.380 ( 0.000 0.000 -1.604) 1.604 4.507 ( -0.000 -0.000 0.836) 0.836 4.507 ( -0.000 -0.000 0.836) 0.836 4.628 ( 0.000 0.000 -11.833) 11.833 4.883 ( -0.000 -0.000 5.346) 5.346 5.065 ( -0.000 -0.000 3.647) 3.647 5.065 ( -0.000 -0.000 3.647) 3.647 5.374 ( 0.000 0.000 -1.777) 1.777 5.374 ( 0.000 0.000 -1.777) 1.777 6.715 ( -0.000 -0.000 18.746) 18.746 ======================= Grid point 177 (63/75) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 -6.819 -2.931) 7.423 1.559 ( 0.000 -5.784 -11.618) 12.978 1.745 ( -0.000 -9.856 2.603) 10.194 1.795 ( -0.000 -9.916 -1.171) 9.985 1.956 ( -0.000 -7.102 4.300) 8.303 2.088 ( -0.000 -14.918 6.254) 16.176 2.110 ( 0.000 -14.247 -5.721) 15.353 2.307 ( -0.000 -6.513 -2.112) 6.847 2.417 ( -0.000 -12.980 8.321) 15.418 2.806 ( -0.000 -26.049 -5.173) 26.557 3.852 ( -0.000 -2.134 2.404) 3.215 3.954 ( -0.000 -2.635 4.809) 5.484 4.170 ( 0.000 0.812 -4.061) 4.142 4.418 ( -0.000 -1.975 1.567) 2.521 4.478 ( 0.000 -2.843 -1.561) 3.244 4.548 ( -0.000 -2.581 0.600) 2.650 4.572 ( -0.000 -1.562 0.040) 1.562 4.805 ( -0.000 -8.554 8.871) 12.323 4.984 ( -0.000 0.318 2.427) 2.448 5.058 ( 0.000 -3.316 -3.783) 5.031 5.106 ( -0.000 -12.674 1.128) 12.724 5.370 ( 0.000 1.567 -0.821) 1.769 5.997 ( 0.000 -20.358 -15.144) 25.373 6.827 ( -0.000 -14.153 17.786) 22.729 ======================= Grid point 178 (64/75) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 16.249 -16.249 -5.711) 23.679 1.251 ( 15.408 -15.408 -3.931) 22.141 1.602 ( 3.768 -3.768 0.532) 5.356 1.658 ( 5.537 -5.537 -3.394) 8.534 1.790 ( 3.271 -3.271 -1.041) 4.741 2.008 ( 9.356 -9.356 5.865) 14.472 2.023 ( 8.766 -8.766 -4.345) 13.136 2.299 ( 4.847 -4.847 4.174) 8.026 2.358 ( 9.506 -9.506 -2.902) 13.753 2.361 ( 6.137 -6.137 2.818) 9.125 3.829 ( 0.235 -0.235 2.876) 2.895 3.920 ( 1.238 -1.238 5.256) 5.540 4.181 ( -0.556 0.556 -3.058) 3.158 4.361 ( -2.485 2.485 0.567) 3.560 4.436 ( -0.862 0.862 -2.461) 2.747 4.529 ( 2.979 -2.979 0.113) 4.214 4.692 ( 9.580 -9.580 4.748) 14.356 4.696 ( 6.988 -6.988 9.365) 13.614 4.926 ( 1.203 -1.203 -0.014) 1.701 4.942 ( 2.980 -2.980 -0.611) 4.258 5.217 ( 0.352 -0.352 -4.449) 4.477 5.290 ( -2.123 2.123 -0.596) 3.061 5.784 ( 15.442 -15.442 -14.794) 26.377 6.653 ( 14.043 -14.043 21.394) 29.191 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.000 0.296 0.000) 0.296 1.554 ( 0.000 9.196 0.000) 9.196 2.072 ( -0.000 -2.757 -0.000) 2.757 2.076 ( -0.000 -5.633 -0.000) 5.633 2.152 ( -0.000 -3.377 -0.000) 3.377 2.190 ( -0.000 -5.003 -0.000) 5.003 2.477 ( -0.000 -3.039 -0.000) 3.039 2.511 ( -0.000 -1.610 -0.000) 1.610 3.160 ( -0.000 -10.502 -0.000) 10.502 3.666 ( -0.000 -8.094 -0.000) 8.094 3.887 ( -0.000 -1.724 -0.000) 1.724 3.988 ( -0.000 -0.885 -0.000) 0.885 4.334 ( -0.000 -0.135 -0.000) 0.135 4.357 ( 0.000 0.713 0.000) 0.713 4.555 ( 0.000 0.625 0.000) 0.625 4.659 ( -0.000 -2.137 -0.000) 2.137 4.779 ( -0.000 -4.684 -0.000) 4.684 4.934 ( -0.000 -0.335 -0.000) 0.335 4.987 ( -0.000 -2.330 -0.000) 2.330 5.307 ( 0.000 1.766 0.000) 1.766 5.404 ( -0.000 -12.595 -0.000) 12.595 5.454 ( -0.000 -1.673 -0.000) 1.673 6.559 ( 0.000 4.009 0.000) 4.009 7.018 ( -0.000 -6.613 -0.000) 6.613 ======================= Grid point 187 (66/75) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 26.640 -3.291 -0.000) 26.842 1.684 ( 0.259 3.484 0.000) 3.494 1.885 ( -2.238 -5.756 -0.000) 6.176 1.906 ( -7.364 -6.015 0.000) 9.508 2.146 ( 3.078 -6.725 -0.000) 7.396 2.218 ( 17.528 -4.650 -0.000) 18.134 2.453 ( 6.791 -6.939 -0.000) 9.709 2.500 ( 6.042 -4.969 -0.000) 7.823 2.821 ( 1.044 -24.216 -0.000) 24.238 3.297 ( -5.744 -20.340 -0.000) 21.136 3.891 ( 2.581 -1.353 -0.000) 2.914 3.955 ( 0.690 -2.980 -0.000) 3.059 4.272 ( -2.049 -1.273 0.000) 2.412 4.349 ( -0.575 -1.243 -0.000) 1.369 4.483 ( -3.283 -0.521 0.000) 3.324 4.526 ( -1.738 -1.351 0.000) 2.202 4.941 ( 17.228 -9.520 -0.000) 19.684 4.987 ( 9.765 -6.149 -0.000) 11.540 5.031 ( 7.123 -2.002 -0.000) 7.399 5.271 ( -4.109 -0.785 0.000) 4.184 5.303 ( 12.974 -11.574 -0.000) 17.387 5.436 ( 7.413 -8.717 -0.000) 11.442 6.645 ( 10.942 -5.623 -0.000) 12.302 6.892 ( 5.152 -11.764 -0.000) 12.843 ======================= Grid point 189 (67/75) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 0.589 -3.003 -0.000) 3.060 1.716 ( 3.003 -0.589 -0.000) 3.060 1.819 ( 3.544 -7.382 -0.000) 8.189 1.819 ( 7.382 -3.544 -0.000) 8.189 2.201 ( 6.702 -18.526 0.000) 19.700 2.201 ( 18.526 -6.702 0.000) 19.700 2.482 ( 8.322 -12.306 -0.000) 14.856 2.482 ( 12.306 -8.322 -0.000) 14.856 2.772 ( -2.032 -22.900 -0.000) 22.990 2.772 ( 22.900 2.032 -0.000) 22.990 3.915 ( 2.371 -2.801 0.000) 3.669 3.915 ( 2.801 -2.371 0.000) 3.669 4.290 ( -0.163 -1.666 0.000) 1.674 4.290 ( 1.666 0.163 0.000) 1.674 4.470 ( -0.555 0.292 0.000) 0.627 4.470 ( -0.292 0.555 0.000) 0.627 5.022 ( 10.528 -10.904 0.000) 15.158 5.022 ( 10.904 -10.528 0.000) 15.158 5.147 ( -0.235 -6.688 -0.000) 6.692 5.147 ( 6.688 0.235 -0.000) 6.692 5.381 ( 9.839 -14.228 -0.000) 17.298 5.381 ( 14.228 -9.839 -0.000) 17.298 6.763 ( 11.712 -12.937 0.000) 17.451 6.763 ( 12.937 -11.712 0.000) 17.451 ======================= Grid point 216 (68/75) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 -5.229 -4.242) 6.734 1.207 ( -0.000 -29.603 -5.104) 30.039 1.568 ( -0.000 -5.651 -0.845) 5.714 1.603 ( -0.000 -8.601 -0.421) 8.611 1.805 ( 0.000 -5.420 -7.264) 9.063 1.840 ( -0.000 -4.517 4.265) 6.212 1.944 ( -0.000 -8.607 -0.893) 8.654 2.196 ( 0.000 -4.346 -2.537) 5.033 2.281 ( -0.000 -5.850 7.094) 9.194 2.354 ( -0.000 -15.435 0.305) 15.438 3.830 ( -0.000 -0.185 4.262) 4.266 3.909 ( -0.000 -1.697 6.054) 6.287 4.189 ( 0.000 1.026 -2.041) 2.284 4.407 ( -0.000 1.185 0.792) 1.426 4.433 ( 0.000 -1.679 -1.576) 2.303 4.506 ( -0.000 -1.579 0.682) 1.721 4.533 ( -0.000 -4.941 2.635) 5.599 4.643 ( -0.000 -8.221 8.318) 11.696 4.912 ( 0.000 -0.030 -0.637) 0.637 4.992 ( -0.000 0.376 2.500) 2.528 5.129 ( 0.000 6.530 -7.928) 10.271 5.394 ( 0.000 0.901 -0.855) 1.242 5.593 ( 0.000 -19.141 -12.894) 23.079 6.489 ( -0.000 -18.997 22.491) 29.440 ======================= Grid point 225 (69/75) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.000 -4.076 -0.000) 4.076 1.694 ( 0.000 5.048 0.000) 5.048 1.934 ( -0.000 -8.681 -0.000) 8.681 1.993 ( -0.000 -5.170 -0.000) 5.170 2.036 ( -0.000 -8.545 -0.000) 8.545 2.071 ( -0.000 -6.789 -0.000) 6.789 2.383 ( -0.000 -6.475 -0.000) 6.475 2.444 ( -0.000 -5.046 -0.000) 5.046 2.811 ( -0.000 -24.974 -0.000) 24.974 3.367 ( -0.000 -21.782 -0.000) 21.782 3.864 ( -0.000 -0.930 -0.000) 0.930 3.949 ( -0.000 -3.253 -0.000) 3.253 4.307 ( -0.000 -1.964 -0.000) 1.964 4.356 ( -0.000 -0.971 -0.000) 0.971 4.542 ( -0.000 -1.789 -0.000) 1.789 4.604 ( -0.000 -3.275 -0.000) 3.275 4.662 ( -0.000 -5.675 -0.000) 5.675 4.855 ( -0.000 -7.511 -0.000) 7.511 4.958 ( -0.000 -0.723 -0.000) 0.723 5.191 ( -0.000 -7.748 -0.000) 7.748 5.341 ( -0.000 -10.482 -0.000) 10.482 5.344 ( 0.000 1.930 0.000) 1.930 6.529 ( -0.000 -7.143 -0.000) 7.143 6.838 ( -0.000 -12.876 -0.000) 12.876 ======================= Grid point 227 (70/75) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 28.068 -4.348 -0.000) 28.403 1.673 ( 0.530 -5.309 -0.000) 5.335 1.774 ( -3.211 -7.303 -0.000) 7.978 1.778 ( 1.356 -7.599 -0.000) 7.718 2.008 ( 4.509 -7.316 -0.000) 8.594 2.052 ( 10.882 -13.593 -0.000) 17.413 2.299 ( 6.256 -8.451 -0.000) 10.515 2.330 ( 6.885 -17.783 -0.000) 19.069 2.424 ( 10.118 -4.740 -0.000) 11.174 2.830 ( -3.272 -26.113 -0.000) 26.317 3.860 ( 2.033 -1.813 -0.000) 2.724 3.885 ( 1.157 -3.761 -0.000) 3.935 4.266 ( -0.457 0.645 0.000) 0.791 4.312 ( -1.061 -2.125 -0.000) 2.375 4.480 ( -1.682 0.489 0.000) 1.752 4.502 ( -1.219 -0.949 0.000) 1.545 4.774 ( 12.819 -7.723 -0.000) 14.966 4.805 ( 11.355 -10.670 -0.000) 15.581 4.990 ( 5.397 -3.115 -0.000) 6.232 5.115 ( 3.175 -13.902 -0.000) 14.260 5.195 ( 6.462 0.485 -0.000) 6.480 5.332 ( -2.856 -1.701 0.000) 3.324 6.453 ( 14.491 -13.333 -0.000) 19.692 6.587 ( 7.749 -19.290 -0.000) 20.788 ======================= Grid point 256 (71/75) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 0.000 -4.806) 4.806 0.819 ( 0.000 0.000 -4.806) 4.806 1.511 ( 0.000 0.000 -0.176) 0.176 1.511 ( 0.000 0.000 -0.176) 0.176 1.794 ( -0.000 -0.000 4.207) 4.207 1.794 ( -0.000 -0.000 4.207) 4.207 1.810 ( 0.000 0.000 -15.892) 15.892 2.152 ( 0.000 0.000 -2.651) 2.651 2.152 ( 0.000 0.000 -2.651) 2.651 2.280 ( -0.000 -0.000 11.102) 11.102 3.832 ( -0.000 -0.000 5.868) 5.868 3.894 ( -0.000 -0.000 6.578) 6.578 4.203 ( 0.000 0.000 -0.674) 0.674 4.416 ( 0.000 0.000 -1.532) 1.532 4.416 ( 0.000 0.000 -1.532) 1.532 4.491 ( -0.000 -0.000 0.663) 0.663 4.491 ( -0.000 -0.000 0.663) 0.663 4.521 ( -0.000 -0.000 11.764) 11.764 4.996 ( -0.000 -0.000 2.515) 2.515 4.996 ( -0.000 -0.000 2.515) 2.515 5.179 ( 0.000 0.000 -22.985) 22.985 5.403 ( 0.000 0.000 -0.864) 0.864 5.403 ( 0.000 0.000 -0.864) 0.864 6.249 ( -0.000 -0.000 23.739) 23.739 ======================= Grid point 267 (72/75) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -0.000 -6.045 -0.000) 6.045 1.692 ( -0.000 -8.958 -0.000) 8.958 1.767 ( -0.000 -8.118 -0.000) 8.118 1.834 ( -0.000 -11.625 -0.000) 11.625 1.883 ( -0.000 -5.875 -0.000) 5.875 1.939 ( -0.000 -6.649 -0.000) 6.649 2.241 ( -0.000 -7.594 -0.000) 7.594 2.277 ( -0.000 -24.711 -0.000) 24.711 2.330 ( -0.000 -6.220 -0.000) 6.220 2.869 ( -0.000 -27.923 -0.000) 27.923 3.841 ( -0.000 -1.601 -0.000) 1.601 3.874 ( -0.000 -4.032 -0.000) 4.032 4.282 ( -0.000 -0.326 -0.000) 0.326 4.325 ( -0.000 -1.918 -0.000) 1.918 4.496 ( -0.000 -2.603 -0.000) 2.603 4.542 ( -0.000 -2.890 -0.000) 2.890 4.588 ( -0.000 -2.155 -0.000) 2.155 4.693 ( -0.000 -8.226 -0.000) 8.226 4.955 ( 0.000 0.271 0.000) 0.271 5.079 ( -0.000 -14.451 -0.000) 14.451 5.117 ( 0.000 0.225 0.000) 0.225 5.379 ( 0.000 1.591 0.000) 1.591 6.293 ( -0.000 -16.588 -0.000) 16.588 6.506 ( -0.000 -21.101 -0.000) 21.101 ======================= Grid point 269 (73/75) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 3.005 -30.016 -0.000) 30.166 1.289 ( 30.016 -3.005 -0.000) 30.166 1.645 ( 3.656 -4.420 0.000) 5.736 1.645 ( 4.420 -3.656 0.000) 5.736 1.870 ( 5.825 -6.072 0.000) 8.415 1.870 ( 6.072 -5.825 0.000) 8.415 2.146 ( 5.056 -5.762 0.000) 7.666 2.146 ( 5.762 -5.056 0.000) 7.666 2.382 ( 0.673 -17.073 -0.000) 17.087 2.382 ( 17.073 -0.673 -0.000) 17.087 3.826 ( 1.738 -1.803 0.000) 2.505 3.826 ( 1.803 -1.738 0.000) 2.505 4.285 ( -0.431 0.265 0.000) 0.506 4.285 ( -0.265 0.431 0.000) 0.506 4.491 ( 0.346 -0.364 0.000) 0.502 4.491 ( 0.364 -0.346 0.000) 0.502 4.618 ( 8.032 -8.034 0.000) 11.361 4.618 ( 8.034 -8.032 0.000) 11.361 4.933 ( 1.991 -2.026 0.000) 2.841 4.933 ( 2.026 -1.991 0.000) 2.841 5.284 ( -7.448 -3.808 0.000) 8.364 5.284 ( 3.808 7.448 0.000) 8.364 6.186 ( 15.583 -17.105 0.000) 23.139 6.186 ( 17.105 -15.583 0.000) 23.139 ======================= Grid point 308 (74/75) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -0.000 -4.740 -0.000) 4.740 1.258 ( -0.000 -31.031 -0.000) 31.031 1.596 ( -0.000 -6.865 -0.000) 6.865 1.622 ( -0.000 -9.074 -0.000) 9.074 1.781 ( -0.000 -4.209 -0.000) 4.209 1.814 ( -0.000 -6.156 -0.000) 6.156 2.067 ( -0.000 -1.149 -0.000) 1.149 2.115 ( -0.000 -4.854 -0.000) 4.854 2.224 ( -0.000 -4.210 -0.000) 4.210 2.379 ( -0.000 -19.759 -0.000) 19.759 3.807 ( -0.000 -1.545 -0.000) 1.545 3.811 ( -0.000 -2.174 -0.000) 2.174 4.289 ( 0.000 0.630 0.000) 0.630 4.298 ( -0.000 -0.587 -0.000) 0.587 4.453 ( -0.000 -1.710 -0.000) 1.710 4.498 ( -0.000 -1.589 -0.000) 1.589 4.521 ( -0.000 -6.163 -0.000) 6.163 4.550 ( -0.000 -6.161 -0.000) 6.161 4.913 ( 0.000 0.050 0.000) 0.050 4.962 ( 0.000 0.369 0.000) 0.369 5.214 ( 0.000 9.943 0.000) 9.943 5.403 ( 0.000 0.910 0.000) 0.910 5.933 ( -0.000 -18.473 -0.000) 18.473 6.054 ( -0.000 -24.124 -0.000) 24.124 ======================= Grid point 350 (75/75) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.000 0.000 -0.000) 0.000 0.866 ( 0.000 0.000 -0.000) 0.000 1.527 ( 0.000 0.000 -0.000) 0.000 1.527 ( 0.000 0.000 -0.000) 0.000 1.737 ( 0.000 0.000 -0.000) 0.000 1.737 ( 0.000 0.000 -0.000) 0.000 2.068 ( 0.000 0.000 -9.368) 9.368 2.068 ( -0.000 -0.000 9.368) 9.368 2.182 ( 0.000 0.000 -0.000) 0.000 2.182 ( 0.000 0.000 -0.000) 0.000 3.791 ( 0.000 0.000 -2.022) 2.022 3.791 ( -0.000 -0.000 2.022) 2.022 4.297 ( 0.000 0.000 -7.914) 7.914 4.297 ( -0.000 -0.000 7.914) 7.914 4.435 ( 0.000 0.000 -0.000) 0.000 4.435 ( 0.000 0.000 -0.000) 0.000 4.482 ( 0.000 0.000 -0.000) 0.000 4.482 ( 0.000 0.000 -0.000) 0.000 4.966 ( 0.000 0.000 -0.000) 0.000 4.966 ( 0.000 0.000 -0.000) 0.000 5.412 ( 0.000 0.000 -0.000) 0.000 5.412 ( 0.000 0.000 -0.000) 0.000 5.711 ( 0.000 0.000 -25.295) 25.295 5.711 ( -0.000 -0.000 25.295) 25.295 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 344.614 344.614 216.358 -0.000 -0.000 0.000 3/15552 20.0 93.602 93.602 49.382 -0.000 -0.000 0.000 3/15552 30.0 44.155 44.155 17.223 -0.000 -0.000 0.000 3/15552 40.0 25.266 25.266 8.509 -0.000 -0.000 0.000 3/15552 50.0 16.659 16.659 5.255 -0.000 -0.000 0.000 3/15552 60.0 12.153 12.153 3.713 -0.000 -0.000 0.000 3/15552 70.0 9.504 9.504 2.855 -0.000 -0.000 0.000 3/15552 80.0 7.798 7.798 2.321 -0.000 -0.000 0.000 3/15552 90.0 6.619 6.619 1.960 -0.000 -0.000 0.000 3/15552 100.0 5.759 5.759 1.700 -0.000 -0.000 0.000 3/15552 110.0 5.104 5.104 1.504 -0.000 -0.000 0.000 3/15552 120.0 4.589 4.589 1.350 -0.000 -0.000 0.000 3/15552 130.0 4.172 4.172 1.227 -0.000 -0.000 0.000 3/15552 140.0 3.828 3.828 1.126 -0.000 -0.000 0.000 3/15552 150.0 3.538 3.538 1.040 -0.000 -0.000 0.000 3/15552 160.0 3.291 3.291 0.968 -0.000 -0.000 0.000 3/15552 170.0 3.078 3.078 0.905 -0.000 -0.000 0.000 3/15552 180.0 2.891 2.891 0.850 -0.000 -0.000 0.000 3/15552 190.0 2.727 2.727 0.802 -0.000 -0.000 0.000 3/15552 200.0 2.581 2.581 0.759 -0.000 -0.000 0.000 3/15552 210.0 2.450 2.450 0.721 -0.000 -0.000 0.000 3/15552 220.0 2.332 2.332 0.686 -0.000 -0.000 0.000 3/15552 230.0 2.225 2.225 0.655 -0.000 -0.000 0.000 3/15552 240.0 2.128 2.128 0.626 -0.000 -0.000 0.000 3/15552 250.0 2.039 2.039 0.600 -0.000 -0.000 0.000 3/15552 260.0 1.957 1.957 0.576 -0.000 -0.000 0.000 3/15552 270.0 1.882 1.882 0.554 -0.000 -0.000 0.000 3/15552 280.0 1.813 1.813 0.534 -0.000 -0.000 0.000 3/15552 290.0 1.748 1.748 0.515 -0.000 -0.000 0.000 3/15552 300.0 1.688 1.688 0.497 -0.000 -0.000 0.000 3/15552 310.0 1.632 1.632 0.481 -0.000 -0.000 0.000 3/15552 320.0 1.580 1.580 0.465 -0.000 -0.000 0.000 3/15552 330.0 1.531 1.531 0.451 -0.000 -0.000 0.000 3/15552 340.0 1.485 1.485 0.437 -0.000 -0.000 0.000 3/15552 350.0 1.442 1.442 0.425 -0.000 -0.000 0.000 3/15552 360.0 1.401 1.401 0.413 -0.000 -0.000 0.000 3/15552 370.0 1.363 1.363 0.401 -0.000 -0.000 0.000 3/15552 380.0 1.326 1.326 0.391 -0.000 -0.000 0.000 3/15552 390.0 1.292 1.292 0.381 -0.000 -0.000 0.000 3/15552 400.0 1.259 1.259 0.371 -0.000 -0.000 0.000 3/15552 410.0 1.228 1.228 0.362 -0.000 -0.000 0.000 3/15552 420.0 1.198 1.198 0.353 -0.000 -0.000 0.000 3/15552 430.0 1.170 1.170 0.345 -0.000 -0.000 0.000 3/15552 440.0 1.143 1.143 0.337 -0.000 -0.000 0.000 3/15552 450.0 1.117 1.117 0.329 -0.000 -0.000 0.000 3/15552 460.0 1.093 1.093 0.322 -0.000 -0.000 0.000 3/15552 470.0 1.069 1.069 0.315 -0.000 -0.000 0.000 3/15552 480.0 1.047 1.047 0.309 -0.000 -0.000 0.000 3/15552 490.0 1.025 1.025 0.302 -0.000 -0.000 0.000 3/15552 500.0 1.005 1.005 0.296 -0.000 -0.000 0.000 3/15552 510.0 0.985 0.985 0.290 -0.000 -0.000 0.000 3/15552 520.0 0.966 0.966 0.285 -0.000 -0.000 0.000 3/15552 530.0 0.947 0.947 0.279 -0.000 -0.000 0.000 3/15552 540.0 0.930 0.930 0.274 -0.000 -0.000 0.000 3/15552 550.0 0.913 0.913 0.269 -0.000 -0.000 0.000 3/15552 560.0 0.896 0.896 0.264 -0.000 -0.000 0.000 3/15552 570.0 0.881 0.881 0.260 -0.000 -0.000 0.000 3/15552 580.0 0.865 0.865 0.255 -0.000 -0.000 0.000 3/15552 590.0 0.851 0.851 0.251 -0.000 -0.000 0.000 3/15552 600.0 0.836 0.836 0.247 -0.000 -0.000 0.000 3/15552 610.0 0.823 0.823 0.242 -0.000 -0.000 0.000 3/15552 620.0 0.809 0.809 0.239 -0.000 -0.000 0.000 3/15552 630.0 0.796 0.796 0.235 -0.000 -0.000 0.000 3/15552 640.0 0.784 0.784 0.231 -0.000 -0.000 0.000 3/15552 650.0 0.772 0.772 0.228 -0.000 -0.000 0.000 3/15552 660.0 0.760 0.760 0.224 -0.000 -0.000 0.000 3/15552 670.0 0.749 0.749 0.221 -0.000 -0.000 0.000 3/15552 680.0 0.738 0.738 0.217 -0.000 -0.000 0.000 3/15552 690.0 0.727 0.727 0.214 -0.000 -0.000 0.000 3/15552 700.0 0.716 0.716 0.211 -0.000 -0.000 0.000 3/15552 710.0 0.706 0.706 0.208 -0.000 -0.000 0.000 3/15552 720.0 0.696 0.696 0.205 -0.000 -0.000 0.000 3/15552 730.0 0.687 0.687 0.203 -0.000 -0.000 0.000 3/15552 740.0 0.678 0.678 0.200 -0.000 -0.000 0.000 3/15552 750.0 0.669 0.669 0.197 -0.000 -0.000 0.000 3/15552 760.0 0.660 0.660 0.195 -0.000 -0.000 0.000 3/15552 770.0 0.651 0.651 0.192 -0.000 -0.000 0.000 3/15552 780.0 0.643 0.643 0.190 -0.000 -0.000 0.000 3/15552 790.0 0.635 0.635 0.187 -0.000 -0.000 0.000 3/15552 800.0 0.627 0.627 0.185 -0.000 -0.000 0.000 3/15552 810.0 0.619 0.619 0.183 -0.000 -0.000 0.000 3/15552 820.0 0.611 0.611 0.180 -0.000 -0.000 0.000 3/15552 830.0 0.604 0.604 0.178 -0.000 -0.000 0.000 3/15552 840.0 0.597 0.597 0.176 -0.000 -0.000 0.000 3/15552 850.0 0.590 0.590 0.174 -0.000 -0.000 0.000 3/15552 860.0 0.583 0.583 0.172 -0.000 -0.000 0.000 3/15552 870.0 0.576 0.576 0.170 -0.000 -0.000 0.000 3/15552 880.0 0.570 0.570 0.168 -0.000 -0.000 0.000 3/15552 890.0 0.563 0.563 0.166 -0.000 -0.000 0.000 3/15552 900.0 0.557 0.557 0.164 -0.000 -0.000 0.000 3/15552 910.0 0.551 0.551 0.162 -0.000 -0.000 0.000 3/15552 920.0 0.545 0.545 0.161 -0.000 -0.000 0.000 3/15552 930.0 0.539 0.539 0.159 -0.000 -0.000 0.000 3/15552 940.0 0.533 0.533 0.157 -0.000 -0.000 0.000 3/15552 950.0 0.528 0.528 0.156 -0.000 -0.000 0.000 3/15552 960.0 0.522 0.522 0.154 -0.000 -0.000 0.000 3/15552 970.0 0.517 0.517 0.152 -0.000 -0.000 0.000 3/15552 980.0 0.511 0.511 0.151 -0.000 -0.000 0.000 3/15552 990.0 0.506 0.506 0.149 -0.000 -0.000 0.000 3/15552 1000.0 0.501 0.501 0.148 -0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:27:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|